CID 57483158

2-isopropyl citrate

Structural Information

Molecular Formula
C9H14O7
SMILES
CC(C)OC(=O)C(CC(=O)O)(CC(=O)O)O
InChI
InChI=1S/C9H14O7/c1-5(2)16-8(14)9(15,3-6(10)11)4-7(12)13/h5,15H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
VRBUFFFVTDWWMY-UHFFFAOYSA-N
Compound name
3-hydroxy-3-propan-2-yloxycarbonylpentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.07396 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.08124 147.8
[M+Na]+ 257.06318 152.5
[M-H]- 233.06668 143.7
[M+NH4]+ 252.10778 162.9
[M+K]+ 273.03712 153.1
[M+H-H2O]+ 217.07122 143.4
[M+HCOO]- 279.07216 162.8
[M+CH3COO]- 293.08781 183.7
[M+Na-2H]- 255.04863 148.2
[M]+ 234.07341 149.4
[M]- 234.07451 149.4
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