CID 54686504

Fumaric acid, dihydroxy-, dimethyl ester

Structural Information

Molecular Formula
C6H8O6
SMILES
COC(=O)/C(=C(\C(=O)OC)/O)/O
InChI
InChI=1S/C6H8O6/c1-11-5(9)3(7)4(8)6(10)12-2/h7-8H,1-2H3/b4-3-
InChIKey
HMPNVUONVWQKFY-ARJAWSKDSA-N
Compound name
dimethyl (Z)-2,3-dihydroxybut-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

176.03209 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.039366 133.0
[M+Na]+ 199.021308 139.4
[M-H]- 175.024814 130.8
[M+NH4]+ 194.065913 151.5
[M+K]+ 214.995248 140.4
[M+H-H2O]+ 159.029350 128.6
[M+HCOO]- 221.030291 151.9
[M+CH3COO]- 235.045941 173.2
[M+Na-2H]- 197.006756 134.3
[M]+ 176.03154142 134.3
[M]- 176.03263858 134.3
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