CID 20146211

2-(hydroxymethyl)-3-methylbutanoic acid

Structural Information

Molecular Formula
C6H12O3
SMILES
CC(C)C(CO)C(=O)O
InChI
InChI=1S/C6H12O3/c1-4(2)5(3-7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)
InChIKey
ZNUOZUQIVRRPAD-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

132.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.08592 128.2
[M+Na]+ 155.06786 136.2
[M+NH4]+ 150.11246 134.5
[M+K]+ 171.04180 133.8
[M-H]- 131.07136 125.3
[M+Na-2H]- 153.05331 129.4
[M]+ 132.07809 128.0
[M]- 132.07919 128.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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