PubChemLite - Acetamide, 2-[[1-[2-chloro-2-bromo-5-(tert-butyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-(3-amino-3-methyl-1-butynyl)phenyl]- (C24H25BrCl2N6OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C(=C1)Br)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)N)Cl

InChI

InChI=1S/C24H25BrCl2N6OS/c1-23(2,3)15-11-16(25)21(27)19(12-15)33-22(30-31-32-33)35-13-20(34)29-18-7-6-14(10-17(18)26)8-9-24(4,5)28/h6-7,10-12H,13,28H2,1-5H3,(H,29,34)

InChIKey

HYHAKJBYKQFECR-UHFFFAOYSA-N

Compound name

N-[4-(3-amino-3-methylbut-1-ynyl)-2-chlorophenyl]-2-[1-(3-bromo-5-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	595.04438	225.3
[M+Na]+	617.02632	238.0
[M-H]-	593.02982	228.1
[M+NH4]+	612.07092	230.1
[M+K]+	633.00026	221.9
[M+H-H2O]+	577.03436	215.7
[M+HCOO]-	639.03530	223.0
[M+CH3COO]-	653.05095	249.7
[M+Na-2H]-	615.01177	222.1
[M]+	594.03655	240.4
[M]-	594.03765	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.04438

225.3

[M+Na]+

617.02632

238.0

[M-H]-

593.02982

228.1

[M+NH4]+

612.07092

230.1

[M+K]+

633.00026

221.9

[M+H-H2O]+

577.03436

215.7

[M+HCOO]-

639.03530

223.0

[M+CH3COO]-

653.05095

249.7

[M+Na-2H]-

615.01177

222.1

[M]+

594.03655

240.4

[M]-

594.03765

240.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acetamide, 2-[[1-[2-chloro-2-bromo-5-(tert-butyl)phenyl]-1h-tetrazol-5-yl]thio]-n-[2-chloro-4-(3-amino-3-methyl-1-butynyl)phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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