CID 61987

Isopropyl citrate

Structural Information

Molecular Formula
C7H10O6
SMILES
CC(=O)CC(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C7H10O6/c1-4(8)2-7(13,6(11)12)3-5(9)10/h13H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKey
FBBVDCTXVFGXRW-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(2-oxopropyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1661
Patents

190.04774 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.055016 136.8
[M+Na]+ 213.036958 142.6
[M-H]- 189.040464 133.0
[M+NH4]+ 208.081563 153.8
[M+K]+ 229.010898 142.5
[M+H-H2O]+ 173.045000 132.9
[M+HCOO]- 235.045941 153.2
[M+CH3COO]- 249.061591 175.1
[M+Na-2H]- 211.022406 139.2
[M]+ 190.04719142 136.9
[M]- 190.04828858 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe