CID 3017506

3-methoxy-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C6H12O3
SMILES
CC(C)(COC)C(=O)O
InChI
InChI=1S/C6H12O3/c1-6(2,4-9-3)5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey
FLFLSQGRBROAPA-UHFFFAOYSA-N
Compound name
3-methoxy-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

475
Patents

132.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.085916 126.7
[M+Na]+ 155.067858 134.0
[M-H]- 131.071364 125.9
[M+NH4]+ 150.112463 148.1
[M+K]+ 171.041798 134.5
[M+H-H2O]+ 115.075900 123.0
[M+HCOO]- 177.076841 147.4
[M+CH3COO]- 191.092491 170.6
[M+Na-2H]- 153.053306 132.8
[M]+ 132.07809142 128.6
[M]- 132.07918858 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