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]+ 266.095776 161.1
[M+Na]+ 288.077718 165.9
[M-H]- 264.081224 165.2
[M+NH4]+ 283.122323 177.3
[M+K]+ 304.051658 163.2
[M+H-H2O]+ 248.085760 153.3
[M+HCOO]- 310.086701 180.8
[M+CH3COO]- 324.102351 204.2
[M+Na-2H]- 286.063166 161.1
[M]+ 265.08795142 161.6
[M]- 265.08904858 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.