CID 9589482

1-((5-nitro-2-benzimidazolyl)amidino)-2-thio-3-o-tolylurea

Structural Information

Molecular Formula
C16H15N7O2S
SMILES
CC1=CC=CC=C1NC(=S)/N=C(\N)/NC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H15N7O2S/c1-9-4-2-3-5-11(9)20-16(26)22-14(17)21-15-18-12-7-6-10(23(24)25)8-13(12)19-15/h2-8H,1H3,(H5,17,18,19,20,21,22,26)
InChIKey
HZIITBGDGGEYBZ-UHFFFAOYSA-N
Compound name
(1E)-1-[amino-[(6-nitro-1H-benzimidazol-2-yl)amino]methylidene]-3-(2-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.1008 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.108076 174.8
[M+Na]+ 392.090018 179.9
[M-H]- 368.093524 180.2
[M+NH4]+ 387.134623 185.2
[M+K]+ 408.063958 169.9
[M+H-H2O]+ 352.098060 170.1
[M+HCOO]- 414.099001 195.3
[M+CH3COO]- 428.114651 215.5
[M+Na-2H]- 390.075466 181.9
[M]+ 369.10025142 171.6
[M]- 369.10134858 171.6
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.