CID 4201066

63771-06-2

Structural Information

Molecular Formula
C14H13N3S
SMILES
C1=CC=C(C=C1)NCN2C3=CC=CC=C3NC2=S
InChI
InChI=1S/C14H13N3S/c18-14-16-12-8-4-5-9-13(12)17(14)10-15-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,18)
InChIKey
QDMSKXJPNIGJCJ-UHFFFAOYSA-N
Compound name
3-(anilinomethyl)-1H-benzimidazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.08302 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09030 153.6
[M+Na]+ 278.07224 164.5
[M-H]- 254.07574 158.3
[M+NH4]+ 273.11684 170.8
[M+K]+ 294.04618 157.1
[M+H-H2O]+ 238.08028 146.2
[M+HCOO]- 300.08122 172.4
[M+CH3COO]- 314.09687 166.0
[M+Na-2H]- 276.05769 158.9
[M]+ 255.08247 154.9
[M]- 255.08357 154.9
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.