CID 99823

2-hydroxy-3-methylbutyric acid

Structural Information

Molecular Formula
C5H10O3
SMILES
CC(C)C(C(=O)O)O
InChI
InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)
InChIKey
NGEWQZIDQIYUNV-UHFFFAOYSA-N
Compound name
2-hydroxy-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

51
References

8875
Patents

118.062996 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.07027 123.8
[M+Na]+ 141.05221 130.2
[M-H]- 117.05572 121.6
[M+NH4]+ 136.09682 144.8
[M+K]+ 157.02615 130.6
[M+H-H2O]+ 101.06026 119.9
[M+HCOO]- 163.06120 142.8
[M+CH3COO]- 177.07685 166.5
[M+Na-2H]- 139.03766 126.5
[M]+ 118.06245 122.5
[M]- 118.06354 122.5
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