CID 5281931

(2e)-3-(methoxycarbonyl)pent-2-enedioic acid

Structural Information

Molecular Formula
C7H8O6
SMILES
COC(=O)/C(=C/C(=O)O)/CC(=O)O
InChI
InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/b4-2+
InChIKey
BRYKYSQCLNCYQW-DUXPYHPUSA-N
Compound name
(E)-3-methoxycarbonylpent-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

188.03209 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03937 135.9
[M+Na]+ 211.02131 142.0
[M-H]- 187.02481 133.5
[M+NH4]+ 206.06591 153.6
[M+K]+ 226.99525 142.2
[M+H-H2O]+ 171.02935 131.3
[M+HCOO]- 233.03029 154.6
[M+CH3COO]- 247.04594 175.9
[M+Na-2H]- 209.00676 136.7
[M]+ 188.03154 136.9
[M]- 188.03264 136.9
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

patents stripe