CID 75748

Allylmalonic acid

Structural Information

Molecular Formula
C6H8O4
SMILES
C=CCC(C(=O)O)C(=O)O
InChI
InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10)
InChIKey
ZDZVKPXKLLLOOA-UHFFFAOYSA-N
Compound name
2-prop-2-enylpropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6359
Patents

144.04225 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.049526 127.9
[M+Na]+ 167.031468 134.4
[M-H]- 143.034974 125.6
[M+NH4]+ 162.076073 147.6
[M+K]+ 183.005408 133.8
[M+H-H2O]+ 127.039510 123.8
[M+HCOO]- 189.040451 147.3
[M+CH3COO]- 203.056101 169.8
[M+Na-2H]- 165.016916 130.2
[M]+ 144.04170142 127.1
[M]- 144.04279858 127.1
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