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]+ 263.04848 158.7
[M+Na]+ 285.03042 167.0
[M-H]- 261.03392 160.5
[M+NH4]+ 280.07502 173.7
[M+K]+ 301.00436 161.1
[M+H-H2O]+ 245.03846 152.1
[M+HCOO]- 307.03940 171.4
[M+CH3COO]- 321.05505 186.7
[M+Na-2H]- 283.01587 156.2
[M]+ 262.04065 156.6
[M]- 262.04175 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.