CID 9589478

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

Structural Information

Molecular Formula
C16H16N6OS
SMILES
COC1=CC=CC=C1NC(=S)/N=C/NNC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H16N6OS/c1-23-14-9-5-4-8-13(14)21-16(24)17-10-18-22-15-19-11-6-2-3-7-12(11)20-15/h2-10H,1H3,(H2,19,20,22)(H2,17,18,21,24)
InChIKey
WFPVEGMRXVRTQP-UHFFFAOYSA-N
Compound name
(1E)-1-[[2-(1H-benzimidazol-2-yl)hydrazinyl]methylidene]-3-(2-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.11063 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11791 171.8
[M+Na]+ 363.09985 179.2
[M-H]- 339.10335 177.5
[M+NH4]+ 358.14445 184.9
[M+K]+ 379.07379 172.8
[M+H-H2O]+ 323.10789 162.7
[M+HCOO]- 385.10883 193.7
[M+CH3COO]- 399.12448 182.2
[M+Na-2H]- 361.08530 178.8
[M]+ 340.11008 173.5
[M]- 340.11118 173.5
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.