CID 103619

Einecs 257-839-2

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(=CC(=O)OC)CC(=O)OC
InChI
InChI=1S/C8H12O4/c1-6(4-7(9)11-2)5-8(10)12-3/h4H,5H2,1-3H3
InChIKey
GBQBEQOEGMZCOH-UHFFFAOYSA-N
Compound name
dimethyl 3-methylpent-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

172.07356 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 135.8
[M+Na]+ 195.062778 142.6
[M-H]- 171.066284 136.2
[M+NH4]+ 190.107383 156.2
[M+K]+ 211.036718 143.4
[M+H-H2O]+ 155.070820 131.1
[M+HCOO]- 217.071761 157.7
[M+CH3COO]- 231.087411 179.0
[M+Na-2H]- 193.048226 138.3
[M]+ 172.07301142 139.4
[M]- 172.07410858 139.4
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

patents stripe