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

1676
Patents

190.04774 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.05502 136.8
[M+Na]+ 213.03696 142.6
[M-H]- 189.04046 133.0
[M+NH4]+ 208.08156 153.8
[M+K]+ 229.01090 142.5
[M+H-H2O]+ 173.04500 132.9
[M+HCOO]- 235.04594 153.2
[M+CH3COO]- 249.06159 175.1
[M+Na-2H]- 211.02241 139.2
[M]+ 190.04719 136.9
[M]- 190.04829 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