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]+ 370.10808 174.2
[M+Na]+ 392.09002 183.4
[M+NH4]+ 387.13462 179.7
[M+K]+ 408.06396 181.2
[M-H]- 368.09352 179.4
[M+Na-2H]- 390.07547 180.9
[M]+ 369.10025 176.7
[M]- 369.10135 176.7
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.