CID 17786914

4-methoxy-3-methylbutanoic acid

Structural Information

Molecular Formula
C6H12O3
SMILES
CC(CC(=O)O)COC
InChI
InChI=1S/C6H12O3/c1-5(4-9-2)3-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey
IQJOSTZQDFYIJZ-UHFFFAOYSA-N
Compound name
4-methoxy-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

640
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 127.5
[M+Na]+ 155.06786 134.2
[M-H]- 131.07136 126.5
[M+NH4]+ 150.11246 148.8
[M+K]+ 171.04180 134.7
[M+H-H2O]+ 115.07590 123.2
[M+HCOO]- 177.07684 148.8
[M+CH3COO]- 191.09249 171.2
[M+Na-2H]- 153.05331 131.6
[M]+ 132.07809 129.3
[M]- 132.07919 129.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe