CID 53428937

Dtxsid901006064

Structural Information

Molecular Formula
C8H12O4
SMILES
CCOC(=O)C=CCC(=O)OC
InChI
InChI=1S/C8H12O4/c1-3-12-8(10)6-4-5-7(9)11-2/h4,6H,3,5H2,1-2H3
InChIKey
UMHKSLGKWWMVKB-UHFFFAOYSA-N
Compound name
1-O-ethyl 5-O-methyl pent-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.07356 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 135.9
[M+Na]+ 195.062778 142.9
[M-H]- 171.066284 136.1
[M+NH4]+ 190.107383 156.3
[M+K]+ 211.036718 143.2
[M+H-H2O]+ 155.070820 131.0
[M+HCOO]- 217.071761 158.7
[M+CH3COO]- 231.087411 178.1
[M+Na-2H]- 193.048226 139.6
[M]+ 172.07301142 140.2
[M]- 172.07410858 140.2
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.