CID 176472653

2-hydroxy-2,4,4-trimethylhexanedioic acid

Structural Information

Molecular Formula
C9H16O5
SMILES
CC(C)(CC(=O)O)CC(C)(C(=O)O)O
InChI
InChI=1S/C9H16O5/c1-8(2,4-6(10)11)5-9(3,14)7(12)13/h14H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKey
YHVIOULIGBVKDP-UHFFFAOYSA-N
Compound name
2-hydroxy-2,4,4-trimethylhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.09978 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.107056 144.1
[M+Na]+ 227.088998 149.6
[M-H]- 203.092504 140.3
[M+NH4]+ 222.133603 161.0
[M+K]+ 243.062938 149.0
[M+H-H2O]+ 187.097040 140.7
[M+HCOO]- 249.097981 158.9
[M+CH3COO]- 263.113631 179.3
[M+Na-2H]- 225.074446 147.7
[M]+ 204.09923142 144.4
[M]- 204.10032858 144.4
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

No patent data available for this compound.