CID 3068384

Brn 4518988

Structural Information

Molecular Formula
C16H15N3OS
SMILES
CC1=CC(=CC=C1)NCC(=O)SC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H15N3OS/c1-11-5-4-6-12(9-11)17-10-15(20)21-16-18-13-7-2-3-8-14(13)19-16/h2-9,17H,10H2,1H3,(H,18,19)
InChIKey
FPMROOZKVXFRJE-UHFFFAOYSA-N
Compound name
S-(1H-benzimidazol-2-yl) 2-(3-methylanilino)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0936 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10088 166.4
[M+Na]+ 320.08282 180.0
[M+NH4]+ 315.12742 174.6
[M+K]+ 336.05676 172.1
[M-H]- 296.08632 170.3
[M+Na-2H]- 318.06827 174.2
[M]+ 297.09305 169.9
[M]- 297.09415 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.