CID 5387621

Nsc625224

Structural Information

Molecular Formula
C12H15N3O2S
SMILES
CCOC(=O)C1=CC=C(C=C1)/C(=N\NC(=S)N)/C
InChI
InChI=1S/C12H15N3O2S/c1-3-17-11(16)10-6-4-9(5-7-10)8(2)14-15-12(13)18/h4-7H,3H2,1-2H3,(H3,13,15,18)/b14-8-
InChIKey
NYOVFIKVLXMCRW-ZSOIEALJSA-N
Compound name
ethyl 4-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.0885 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09578 161.1
[M+Na]+ 288.07772 165.9
[M-H]- 264.08122 165.2
[M+NH4]+ 283.12232 177.3
[M+K]+ 304.05166 163.2
[M+H-H2O]+ 248.08576 153.3
[M+HCOO]- 310.08670 180.8
[M+CH3COO]- 324.10235 204.2
[M+Na-2H]- 286.06317 161.1
[M]+ 265.08795 161.6
[M]- 265.08905 161.6
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.