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]+ 177.03937 133.0
[M+Na]+ 199.02131 139.4
[M-H]- 175.02481 130.8
[M+NH4]+ 194.06591 151.5
[M+K]+ 214.99525 140.4
[M+H-H2O]+ 159.02935 128.6
[M+HCOO]- 221.03029 151.9
[M+CH3COO]- 235.04594 173.2
[M+Na-2H]- 197.00676 134.3
[M]+ 176.03154 134.3
[M]- 176.03264 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