CID 5280500

Maleylacetic acid

Structural Information

Molecular Formula
C6H6O5
SMILES
C(C(=O)/C=C\C(=O)O)C(=O)O
InChI
InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-
InChIKey
SOXXPQLIZIPMIZ-UPHRSURJSA-N
Compound name
(Z)-4-oxohex-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

27
References

153
Patents

158.02153 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02881 128.9
[M+Na]+ 181.01075 135.7
[M-H]- 157.01425 126.6
[M+NH4]+ 176.05535 148.0
[M+K]+ 196.98469 135.0
[M+H-H2O]+ 141.01879 124.6
[M+HCOO]- 203.01973 148.7
[M+CH3COO]- 217.03538 170.4
[M+Na-2H]- 178.99620 131.4
[M]+ 158.02098 128.8
[M]- 158.02208 128.8
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