CID 102804

2385-74-2

Structural Information

Molecular Formula
C9H14O6
SMILES
CC(C)(C(=O)O)C(C)(CC(=O)O)C(=O)O
InChI
InChI=1S/C9H14O6/c1-8(2,6(12)13)9(3,7(14)15)4-5(10)11/h4H2,1-3H3,(H,10,11)(H,12,13)(H,14,15)
InChIKey
MJCJFUJXVGIUOD-UHFFFAOYSA-N
Compound name
2,3-dimethylbutane-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1123
Patents

218.07904 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.086316 143.9
[M+Na]+ 241.068258 149.2
[M-H]- 217.071764 140.1
[M+NH4]+ 236.112863 159.9
[M+K]+ 257.042198 149.3
[M+H-H2O]+ 201.076300 140.5
[M+HCOO]- 263.077241 158.1
[M+CH3COO]- 277.092891 181.5
[M+Na-2H]- 239.053706 146.6
[M]+ 218.07849142 144.3
[M]- 218.07958858 144.3
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