CID 781359

Stl428187

Structural Information

Molecular Formula
C12H10N2O3S
SMILES
COC(=O)C1=CC=C(C=C1)/C=C/2\C(=O)NC(=S)N2
InChI
InChI=1S/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(18)13-9/h2-6H,1H3,(H2,13,14,15,18)/b9-6+
InChIKey
UTJPDMSFFBJCJB-RMKNXTFCSA-N
Compound name
methyl 4-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.0412 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.048476 158.7
[M+Na]+ 285.030418 167.0
[M-H]- 261.033924 160.5
[M+NH4]+ 280.075023 173.7
[M+K]+ 301.004358 161.1
[M+H-H2O]+ 245.038460 152.1
[M+HCOO]- 307.039401 171.4
[M+CH3COO]- 321.055051 186.7
[M+Na-2H]- 283.015866 156.2
[M]+ 262.04065142 156.6
[M]- 262.04174858 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.