CID 198075

28472-18-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6103
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

No literature data available for this compound.

Patent stripe

patents stripe