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 169.9
[M+Na]+ 378.07436 179.4
[M+NH4]+ 373.11896 175.6
[M+K]+ 394.04830 177.4
[M-H]- 354.07786 175.2
[M+Na-2H]- 376.05981 176.9
[M]+ 355.08459 172.5
[M]- 355.08569 172.5
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.