PubChemLite - Acetamide, n-[2-bromo-4-(3-hydroxy-3-methyl-1-butynyl)phenyl]-2-[[1-[(2-chloro-4-cyclopropyl)phenyl]-1h-tetrazol-5-yl]thio]- (C23H21BrClN5O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Br)O

InChI

InChI=1S/C23H21BrClN5O2S/c1-23(2,32)10-9-14-3-7-19(17(24)11-14)26-21(31)13-33-22-27-28-29-30(22)20-8-6-16(12-18(20)25)15-4-5-15/h3,6-8,11-12,15,32H,4-5,13H2,1-2H3,(H,26,31)

InChIKey

RLBAUSSPIMZTFY-UHFFFAOYSA-N

Compound name

N-[2-bromo-4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-[1-(2-chloro-4-cyclopropylphenyl)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]+	546.03608	208.6
[M+Na]+	568.01802	226.2
[M-H]-	544.02152	214.9
[M+NH4]+	563.06262	212.1
[M+K]+	583.99196	207.0
[M+H-H2O]+	528.02606	202.4
[M+HCOO]-	590.02700	213.9
[M+CH3COO]-	604.04265	216.6
[M+Na-2H]-	566.00347	208.0
[M]+	545.02825	226.0
[M]-	545.02935	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.03608

208.6

[M+Na]+

568.01802

226.2

[M-H]-

544.02152

214.9

[M+NH4]+

563.06262

212.1

[M+K]+

583.99196

207.0

[M+H-H2O]+

528.02606

202.4

[M+HCOO]-

590.02700

213.9

[M+CH3COO]-

604.04265

216.6

[M+Na-2H]-

566.00347

208.0

[M]+

545.02825

226.0

[M]-

545.02935

226.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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