CID 2398100

956-13-8

Structural Information

Molecular Formula
C13H11N3S
SMILES
C1=CC=C2C(=C1)NC(=N2)SC3=CC=C(C=C3)N
InChI
InChI=1S/C13H11N3S/c14-9-5-7-10(8-6-9)17-13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)
InChIKey
GHVGNUODYYVYNN-UHFFFAOYSA-N
Compound name
4-(1H-benzimidazol-2-ylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

241.06737 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.07465 149.3
[M+Na]+ 264.05659 160.5
[M-H]- 240.06009 153.8
[M+NH4]+ 259.10119 167.0
[M+K]+ 280.03053 153.6
[M+H-H2O]+ 224.06463 142.3
[M+HCOO]- 286.06557 167.8
[M+CH3COO]- 300.08122 162.0
[M+Na-2H]- 262.04204 154.4
[M]+ 241.06682 150.2
[M]- 241.06792 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe