CID 71586903

3-isopropenylpentanedioic acid

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(=C)C(CC(=O)O)CC(=O)O
InChI
InChI=1S/C8H12O4/c1-5(2)6(3-7(9)10)4-8(11)12/h6H,1,3-4H2,2H3,(H,9,10)(H,11,12)
InChIKey
PULOWZXUQOLRBK-UHFFFAOYSA-N
Compound name
3-prop-1-en-2-ylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

37
Patents

172.07356 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 137.0
[M+Na]+ 195.06278 142.5
[M-H]- 171.06628 134.4
[M+NH4]+ 190.10738 155.6
[M+K]+ 211.03672 141.9
[M+H-H2O]+ 155.07082 132.6
[M+HCOO]- 217.07176 154.7
[M+CH3COO]- 231.08741 176.8
[M+Na-2H]- 193.04823 137.1
[M]+ 172.07301 136.3
[M]- 172.07411 136.3
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