CID 520763

3-hydroxy-2,2,4-trimethylpentanoic acid

Structural Information

Molecular Formula
C8H16O3
SMILES
CC(C)C(C(C)(C)C(=O)O)O
InChI
InChI=1S/C8H16O3/c1-5(2)6(9)8(3,4)7(10)11/h5-6,9H,1-4H3,(H,10,11)
InChIKey
OJLBQZJKORZRDZ-UHFFFAOYSA-N
Compound name
3-hydroxy-2,2,4-trimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

160.10994 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.117216 136.0
[M+Na]+ 183.099158 141.7
[M-H]- 159.102664 133.7
[M+NH4]+ 178.143763 155.5
[M+K]+ 199.073098 141.8
[M+H-H2O]+ 143.107200 132.4
[M+HCOO]- 205.108141 152.6
[M+CH3COO]- 219.123791 175.9
[M+Na-2H]- 181.084606 138.1
[M]+ 160.10939142 135.5
[M]- 160.11048858 135.5
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