CID 9589480

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

Structural Information

Molecular Formula
C15H13N7O2S
SMILES
C1=CC=C(C=C1)NC(=S)/N=C(\N)/NC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H13N7O2S/c16-13(21-15(25)17-9-4-2-1-3-5-9)20-14-18-11-7-6-10(22(23)24)8-12(11)19-14/h1-8H,(H5,16,17,18,19,20,21,25)
InChIKey
KNCJUNSKTCBYBK-UHFFFAOYSA-N
Compound name
(1E)-1-[amino-[(6-nitro-1H-benzimidazol-2-yl)amino]methylidene]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.08514 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.09242 168.8
[M+Na]+ 378.07436 173.5
[M-H]- 354.07786 173.9
[M+NH4]+ 373.11896 179.4
[M+K]+ 394.04830 163.7
[M+H-H2O]+ 338.08240 164.0
[M+HCOO]- 400.08334 189.7
[M+CH3COO]- 414.09899 211.4
[M+Na-2H]- 376.05981 177.1
[M]+ 355.08459 164.9
[M]- 355.08569 164.9
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.