CID 3068389

Brn 4531007

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
COC1=CC=C(C=C1)NCC(=O)SC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H15N3O2S/c1-21-12-8-6-11(7-9-12)17-10-15(20)22-16-18-13-4-2-3-5-14(13)19-16/h2-9,17H,10H2,1H3,(H,18,19)
InChIKey
RFJOXOCICBGDKD-UHFFFAOYSA-N
Compound name
S-(1H-benzimidazol-2-yl) 2-(4-methoxyanilino)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0885 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09578 169.8
[M+Na]+ 336.07772 182.9
[M+NH4]+ 331.12232 177.3
[M+K]+ 352.05166 175.6
[M-H]- 312.08122 173.2
[M+Na-2H]- 334.06317 177.1
[M]+ 313.08795 173.0
[M]- 313.08905 173.0
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.