CID 3792751

Isck03

Structural Information

Molecular Formula

C₁₉H₂₁N₃O₂S

SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)N3C=CN=C3

InChI

InChI=1S/C19H21N3O2S/c1-19(2,3)15-4-10-18(11-5-15)25(23,24)21-16-6-8-17(9-7-16)22-13-12-20-14-22/h4-14,21H,1-3H3

InChIKey

XQABBHBFHWHMKF-UHFFFAOYSA-N

Compound name

4-tert-butyl-N-(4-imidazol-1-ylphenyl)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 35
Patents: 355.13544 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

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]+	356.14272	185.6
[M+Na]+	378.12466	193.9
[M-H]-	354.12816	193.6
[M+NH4]+	373.16926	197.8
[M+K]+	394.09860	188.2
[M+H-H2O]+	338.13270	176.9
[M+HCOO]-	400.13364	201.6
[M+CH3COO]-	414.14929	211.6
[M+Na-2H]-	376.11011	189.2
[M]+	355.13489	188.3
[M]-	355.13599	188.3

Literature stripe

literature stripe

Patent stripe

patents stripe