CID 643798

Citraconic acid

Structural Information

Molecular Formula
C5H6O4
SMILES
C/C(=C/C(=O)O)/C(=O)O
InChI
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-
InChIKey
HNEGQIOMVPPMNR-IHWYPQMZSA-N
Compound name
(Z)-2-methylbut-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

90
References

131071
Patents

130.02661 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.03389 123.4
[M+Na]+ 153.01583 130.4
[M-H]- 129.01933 121.3
[M+NH4]+ 148.06043 143.8
[M+K]+ 168.98977 130.1
[M+H-H2O]+ 113.02387 119.5
[M+HCOO]- 175.02481 143.1
[M+CH3COO]- 189.04046 166.1
[M+Na-2H]- 151.00128 126.3
[M]+ 130.02606 122.2
[M]- 130.02716 122.2
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