CID 9589483

3-(o-methoxyphenyl)-1-((5-nitro-2-benzimidazolyl)amidino)-2-thiourea

Structural Information

Molecular Formula
C16H15N7O3S
SMILES
COC1=CC=CC=C1NC(=S)/N=C(\N)/NC2=NC3=C(N2)C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H15N7O3S/c1-26-13-5-3-2-4-11(13)20-16(27)22-14(17)21-15-18-10-7-6-9(23(24)25)8-12(10)19-15/h2-8H,1H3,(H5,17,18,19,20,21,22,27)
InChIKey
MOKBXODEOKNRIM-UHFFFAOYSA-N
Compound name
(1E)-1-[amino-[(6-nitro-1H-benzimidazol-2-yl)amino]methylidene]-3-(2-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.0957 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.10298 177.3
[M+Na]+ 408.08492 181.9
[M-H]- 384.08842 182.6
[M+NH4]+ 403.12952 186.8
[M+K]+ 424.05886 172.6
[M+H-H2O]+ 368.09296 172.4
[M+HCOO]- 430.09390 198.0
[M+CH3COO]- 444.10955 217.8
[M+Na-2H]- 406.07037 184.8
[M]+ 385.09515 175.3
[M]- 385.09625 175.3
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.