CID 135409119

Nsc658502

Structural Information

Molecular Formula
C15H16N2O5S
SMILES
CCOC(=O)/C(=C(\C(=O)OCC)/O)/C=NC(=S)C1=CC=NC=C1
InChI
InChI=1S/C15H16N2O5S/c1-3-21-14(19)11(12(18)15(20)22-4-2)9-17-13(23)10-5-7-16-8-6-10/h5-9,18H,3-4H2,1-2H3/b12-11+,17-9?
InChIKey
KZJLLLCJEZNRGN-VBTOXBFSSA-N
Compound name
diethyl (E)-2-hydroxy-3-(pyridine-4-carbothioyliminomethyl)but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.078 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08528 177.5
[M+Na]+ 359.06722 181.1
[M-H]- 335.07072 178.9
[M+NH4]+ 354.11182 189.1
[M+K]+ 375.04116 178.8
[M+H-H2O]+ 319.07526 169.4
[M+HCOO]- 381.07620 191.4
[M+CH3COO]- 395.09185 207.7
[M+Na-2H]- 357.05267 175.0
[M]+ 336.07745 181.5
[M]- 336.07855 181.5
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.