CID 9589484

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

Structural Information

Molecular Formula
C15H19N7O2S
SMILES
C1CCC(CC1)NC(=S)/N=C(\N)/NC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H19N7O2S/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/h6-9H,1-5H2,(H5,16,17,18,19,20,21,25)
InChIKey
NGVOSGVKJLMUIC-UHFFFAOYSA-N
Compound name
(1E)-1-[amino-[(6-nitro-1H-benzimidazol-2-yl)amino]methylidene]-3-cyclohexylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.13208 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13936 169.6
[M+Na]+ 384.12130 171.4
[M-H]- 360.12480 173.4
[M+NH4]+ 379.16590 179.9
[M+K]+ 400.09524 162.4
[M+H-H2O]+ 344.12934 165.0
[M+HCOO]- 406.13028 186.5
[M+CH3COO]- 420.14593 212.5
[M+Na-2H]- 382.10675 175.5
[M]+ 361.13153 161.7
[M]- 361.13263 161.7
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.