CID 9589481

3-benzyl-1-((5-nitro-2-benzimidazolyl)amidino)-2-thiourea

Structural Information

Molecular Formula
C16H15N7O2S
SMILES
C1=CC=C(C=C1)CNC(=S)/N=C(\N)/NC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H15N7O2S/c17-14(22-16(26)18-9-10-4-2-1-3-5-10)21-15-19-12-7-6-11(23(24)25)8-13(12)20-15/h1-8H,9H2,(H5,17,18,19,20,21,22,26)
InChIKey
YQNNMFAGCXIKDR-UHFFFAOYSA-N
Compound name
(1E)-1-[amino-[(6-nitro-1H-benzimidazol-2-yl)amino]methylidene]-3-benzylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.1008 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.108076 173.0
[M+Na]+ 392.090018 177.2
[M-H]- 368.093524 178.0
[M+NH4]+ 387.134623 183.1
[M+K]+ 408.063958 167.3
[M+H-H2O]+ 352.098060 168.1
[M+HCOO]- 414.099001 193.6
[M+CH3COO]- 428.114651 214.3
[M+Na-2H]- 390.075466 180.9
[M]+ 369.10025142 169.4
[M]- 369.10134858 169.4
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.