CID 107195

2,4,4-trimethylhexanedioic acid

Structural Information

Molecular Formula
C9H16O4
SMILES
CC(CC(C)(C)CC(=O)O)C(=O)O
InChI
InChI=1S/C9H16O4/c1-6(8(12)13)4-9(2,3)5-7(10)11/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKey
RLEQVGMLDNITBW-UHFFFAOYSA-N
Compound name
2,4,4-trimethylhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3457
Patents

188.10486 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.112136 141.9
[M+Na]+ 211.094078 147.3
[M-H]- 187.097584 139.3
[M+NH4]+ 206.138683 160.1
[M+K]+ 227.068018 147.1
[M+H-H2O]+ 171.102120 137.9
[M+HCOO]- 233.103061 158.6
[M+CH3COO]- 247.118711 180.1
[M+Na-2H]- 209.079526 143.6
[M]+ 188.10431142 142.5
[M]- 188.10540858 142.5
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