CID 9578357

1-((2-benzimidazolyl)amidino)-3-benzyl-2-thiourea

Structural Information

Molecular Formula
C16H16N6S
SMILES
C1=CC=C(C=C1)CNC(=S)/N=C/NNC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H16N6S/c23-16(17-10-12-6-2-1-3-7-12)18-11-19-22-15-20-13-8-4-5-9-14(13)21-15/h1-9,11H,10H2,(H2,20,21,22)(H2,17,18,19,23)
InChIKey
KHRBEOLRUMZVHN-UHFFFAOYSA-N
Compound name
(1E)-1-[[2-(1H-benzimidazol-2-yl)hydrazinyl]methylidene]-3-benzylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.11572 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12300 167.3
[M+Na]+ 347.10494 174.2
[M-H]- 323.10844 172.6
[M+NH4]+ 342.14954 180.9
[M+K]+ 363.07888 167.2
[M+H-H2O]+ 307.11298 158.2
[M+HCOO]- 369.11392 189.1
[M+CH3COO]- 383.12957 177.6
[M+Na-2H]- 345.09039 174.9
[M]+ 324.11517 167.3
[M]- 324.11627 167.3
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.