CID 25202031

(-)threo-iso(homo)2citrate

Structural Information

Molecular Formula
C8H12O7
SMILES
C(CC(C(C(=O)O)O)C(=O)O)CC(=O)O
InChI
InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)
InChIKey
KVEBLTAWTCBJNF-UHFFFAOYSA-N
Compound name
1-hydroxypentane-1,2,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

13
Patents

220.0583 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06558 145.4
[M+Na]+ 243.04752 149.3
[M-H]- 219.05102 139.7
[M+NH4]+ 238.09212 160.0
[M+K]+ 259.02146 149.3
[M+H-H2O]+ 203.05556 140.5
[M+HCOO]- 265.05650 159.7
[M+CH3COO]- 279.07215 179.8
[M+Na-2H]- 241.03297 143.2
[M]+ 220.05775 144.5
[M]- 220.05885 144.5
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