CID 9589476

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

Structural Information

Molecular Formula
C15H14N6S
SMILES
C1=CC=C(C=C1)NC(=S)/N=C/NNC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C15H14N6S/c22-15(18-11-6-2-1-3-7-11)16-10-17-21-14-19-12-8-4-5-9-13(12)20-14/h1-10H,(H2,19,20,21)(H2,16,17,18,22)
InChIKey
HVSSDIUDWMAXTL-UHFFFAOYSA-N
Compound name
(1E)-1-[[2-(1H-benzimidazol-2-yl)hydrazinyl]methylidene]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.10007 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10735 163.2
[M+Na]+ 333.08929 170.5
[M-H]- 309.09279 168.7
[M+NH4]+ 328.13389 177.4
[M+K]+ 349.06323 163.8
[M+H-H2O]+ 293.09733 154.3
[M+HCOO]- 355.09827 185.3
[M+CH3COO]- 369.11392 174.0
[M+Na-2H]- 331.07474 171.3
[M]+ 310.09952 162.9
[M]- 310.10062 162.9
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.