CID 135409120

Nsc658503

Structural Information

Molecular Formula
C13H18N2O5S
SMILES
CCOC(=O)/C(=C(\C(=O)OCC)/O)/C=N/C(=S)NCC=C
InChI
InChI=1S/C13H18N2O5S/c1-4-7-14-13(21)15-8-9(11(17)19-5-2)10(16)12(18)20-6-3/h4,8,16H,1,5-7H2,2-3H3,(H,14,21)/b10-9+,15-8+
InChIKey
NJGNCVGNFALPIN-FORNXFRKSA-N
Compound name
diethyl (E)-2-hydroxy-3-[(E)-prop-2-enylcarbamothioyliminomethyl]but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.09363 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10091 174.5
[M+Na]+ 337.08285 177.0
[M-H]- 313.08635 173.6
[M+NH4]+ 332.12745 188.1
[M+K]+ 353.05679 175.0
[M+H-H2O]+ 297.09089 167.3
[M+HCOO]- 359.09183 189.5
[M+CH3COO]- 373.10748 207.1
[M+Na-2H]- 335.06830 170.2
[M]+ 314.09308 177.9
[M]- 314.09418 177.9
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.