CID 3016093

39572-17-3

Structural Information

Molecular Formula

C₁₅H₁₂N₂OS

SMILES

CC(=O)C1=CC=C(C=C1)SC2=NC3=CC=CC=C3N2

InChI

InChI=1S/C15H12N2OS/c1-10(18)11-6-8-12(9-7-11)19-15-16-13-4-2-3-5-14(13)17-15/h2-9H,1H3,(H,16,17)

InChIKey

JVRNMSKCMXSFDP-UHFFFAOYSA-N

Compound name

1-[4-(1H-benzimidazol-2-ylsulfanyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.06705 Da
Monoisotopic Mass: 3.3
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]+	269.074326	158.8
[M+Na]+	291.056268	169.6
[M-H]-	267.059774	163.6
[M+NH4]+	286.100873	175.6
[M+K]+	307.030208	163.3
[M+H-H2O]+	251.064310	151.6
[M+HCOO]-	313.065251	175.4
[M+CH3COO]-	327.080901	171.1
[M+Na-2H]-	289.041716	161.9
[M]+	268.06650142	161.9
[M]-	268.06759858	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe