CID 752037

167483-31-0

Structural Information

Molecular Formula

C₁₅H₁₄N₂S

SMILES

C1=CC=C(C=C1)CCSC2=NC3=CC=CC=C3N2

InChI

InChI=1S/C15H14N2S/c1-2-6-12(7-3-1)10-11-18-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)

InChIKey

YXSILMYONHYNFY-UHFFFAOYSA-N

Compound name

2-(2-phenylethylsulfanyl)-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 254.08777 Da
Monoisotopic Mass: 4.1
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]+	255.09505	154.7
[M+Na]+	277.07699	165.0
[M-H]-	253.08049	159.0
[M+NH4]+	272.12159	172.1
[M+K]+	293.05093	158.2
[M+H-H2O]+	237.08503	147.2
[M+HCOO]-	299.08597	172.1
[M+CH3COO]-	313.10162	167.0
[M+Na-2H]-	275.06244	159.5
[M]+	254.08722	157.3
[M]-	254.08832	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe