CID 680803

296273-25-1

Structural Information

Molecular Formula

C₁₄H₁₁BrN₂S

SMILES

C1=CC=C2C(=C1)NC(=N2)SCC3=CC=C(C=C3)Br

InChI

InChI=1S/C14H11BrN2S/c15-11-7-5-10(6-8-11)9-18-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)

InChIKey

SSZXTFFESFXOKA-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)methylsulfanyl]-1H-benzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 317.98264 Da
Monoisotopic Mass: 4.3
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]+	318.98992	154.7
[M+Na]+	340.97186	169.3
[M-H]-	316.97536	162.2
[M+NH4]+	336.01646	173.9
[M+K]+	356.94580	155.4
[M+H-H2O]+	300.97990	154.9
[M+HCOO]-	362.98084	170.7
[M+CH3COO]-	376.99649	169.4
[M+Na-2H]-	338.95731	161.1
[M]+	317.98209	176.1
[M]-	317.98319	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe