CID 22922043

R-2-hydroxy-3-methylbutanoic acid 3-methylbutanoyl

Structural Information

Molecular Formula
C10H18O4
SMILES
CC(C)CC(=O)OC(C(C)C)C(=O)O
InChI
InChI=1S/C10H18O4/c1-6(2)5-8(11)14-9(7(3)4)10(12)13/h6-7,9H,5H2,1-4H3,(H,12,13)
InChIKey
SOJFCTIYHPWXGZ-UHFFFAOYSA-N
Compound name
3-methyl-2-(3-methylbutanoyloxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

13
Patents

202.12051 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.127786 146.9
[M+Na]+ 225.109728 151.6
[M-H]- 201.113234 145.5
[M+NH4]+ 220.154333 165.1
[M+K]+ 241.083668 152.6
[M+H-H2O]+ 185.117770 142.1
[M+HCOO]- 247.118711 164.4
[M+CH3COO]- 261.134361 186.6
[M+Na-2H]- 223.095176 145.3
[M]+ 202.11996142 149.0
[M]- 202.12105858 149.0
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