CID 22362635

2-methoxy-3-methylbutanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

470
Patents

132.07864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.08592 127.5
[M+Na]+ 155.06786 133.9
[M-H]- 131.07136 126.6
[M+NH4]+ 150.11246 148.7
[M+K]+ 171.04180 135.0
[M+H-H2O]+ 115.07590 123.3
[M+HCOO]- 177.07684 147.7
[M+CH3COO]- 191.09249 172.2
[M+Na-2H]- 153.05331 130.3
[M]+ 132.07809 128.6
[M]- 132.07919 128.6
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