PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-(2-chloro-4-pent-1-ynyl-phenyl)acetamide (C24H25Cl2N5OS)

Structural Information

Molecular Formula

SMILES

CCCC#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl

InChI

InChI=1S/C24H25Cl2N5OS/c1-5-6-7-8-16-9-11-20(18(25)13-16)27-22(32)15-33-23-28-29-30-31(23)21-12-10-17(14-19(21)26)24(2,3)4/h9-14H,5-6,15H2,1-4H3,(H,27,32)

InChIKey

MBPIKXDZDZPOIU-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-pent-1-ynylphenyl)acetamide

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]+	502.12298	221.7
[M+Na]+	524.10492	231.9
[M-H]-	500.10842	222.9
[M+NH4]+	519.14952	225.9
[M+K]+	540.07886	222.2
[M+H-H2O]+	484.11296	205.0
[M+HCOO]-	546.11390	219.1
[M+CH3COO]-	560.12955	239.5
[M+Na-2H]-	522.09037	216.0
[M]+	501.11515	222.2
[M]-	501.11625	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.12298

221.7

[M+Na]+

524.10492

231.9

[M-H]-

500.10842

222.9

[M+NH4]+

519.14952

225.9

[M+K]+

540.07886

222.2

[M+H-H2O]+

484.11296

205.0

[M+HCOO]-

546.11390

219.1

[M+CH3COO]-

560.12955

239.5

[M+Na-2H]-

522.09037

216.0

[M]+

501.11515

222.2

[M]-

501.11625

222.2

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

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-(2-chloro-4-pent-1-ynyl-phenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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