CID 9589477

1-((2-benzimidazolyl)amidino)-2-thio-3-(o-tolyl)urea

Structural Information

Molecular Formula
C16H16N6S
SMILES
CC1=CC=CC=C1NC(=S)/N=C/NNC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H16N6S/c1-11-6-2-3-7-12(11)21-16(23)17-10-18-22-15-19-13-8-4-5-9-14(13)20-15/h2-10H,1H3,(H2,19,20,22)(H2,17,18,21,23)
InChIKey
AWZZKLJHRDVIEE-UHFFFAOYSA-N
Compound name
(1E)-1-[[2-(1H-benzimidazol-2-yl)hydrazinyl]methylidene]-3-(2-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.11572 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12300 171.4
[M+Na]+ 347.10494 182.1
[M+NH4]+ 342.14954 178.5
[M+K]+ 363.07888 174.8
[M-H]- 323.10844 176.6
[M+Na-2H]- 345.09039 179.5
[M]+ 324.11517 174.5
[M]- 324.11627 174.5
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.