CID 3059770

77234-67-4

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₃S

SMILES

CS(=O)(=O)NC1=CC=C(C=C1)C(=O)CN2C=CN=C2

InChI

InChI=1S/C12H13N3O3S/c1-19(17,18)14-11-4-2-10(3-5-11)12(16)8-15-7-6-13-9-15/h2-7,9,14H,8H2,1H3

InChIKey

BFYOQCIUAUMPRK-UHFFFAOYSA-N

Compound name

N-[4-(2-imidazol-1-ylacetyl)phenyl]methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 279.06775 Da
Monoisotopic Mass: 0.5
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]+	280.07503	161.7
[M+Na]+	302.05697	170.1
[M-H]-	278.06047	166.5
[M+NH4]+	297.10157	176.7
[M+K]+	318.03091	166.4
[M+H-H2O]+	262.06501	153.9
[M+HCOO]-	324.06595	179.5
[M+CH3COO]-	338.08160	196.0
[M+Na-2H]-	300.04242	164.9
[M]+	279.06720	164.8
[M]-	279.06830	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe