CID 89404836

2-(4-hydroxybutyl)malonic acid

Structural Information

Molecular Formula
C7H12O5
SMILES
C(CCO)CC(C(=O)O)C(=O)O
InChI
InChI=1S/C7H12O5/c8-4-2-1-3-5(6(9)10)7(11)12/h5,8H,1-4H2,(H,9,10)(H,11,12)
InChIKey
DQUVVEFJBIOKQQ-UHFFFAOYSA-N
Compound name
2-(4-hydroxybutyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
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 142.7
[M-H]- 175.06119 133.4
[M+NH4]+ 194.10229 155.2
[M+K]+ 215.03163 142.1
[M+H-H2O]+ 159.06573 132.9
[M+HCOO]- 221.06667 155.0
[M+CH3COO]- 235.08232 173.4
[M+Na-2H]- 197.04314 138.7
[M]+ 176.06792 137.3
[M]- 176.06902 137.3
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