CID 4632710

3-propylmalic acid

Structural Information

Molecular Formula
C7H12O5
SMILES
CCCC(C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKey
LOLHYFQEDPGSHZ-UHFFFAOYSA-N
Compound name
2-hydroxy-3-propylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

176.06847 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07575 137.5
[M+Na]+ 199.05769 142.5
[M-H]- 175.06119 133.5
[M+NH4]+ 194.10229 155.0
[M+K]+ 215.03163 142.4
[M+H-H2O]+ 159.06573 133.0
[M+HCOO]- 221.06667 154.0
[M+CH3COO]- 235.08232 174.4
[M+Na-2H]- 197.04314 137.4
[M]+ 176.06792 136.6
[M]- 176.06902 136.6
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