CID 28933035

4-(2-methoxy-2-oxoethoxy)-3,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C12H14O5
SMILES
CC1=CC(=CC(=C1OCC(=O)OC)C)C(=O)O
InChI
InChI=1S/C12H14O5/c1-7-4-9(12(14)15)5-8(2)11(7)17-6-10(13)16-3/h4-5H,6H2,1-3H3,(H,14,15)
InChIKey
JDAJIKDCAQDRDJ-UHFFFAOYSA-N
Compound name
4-(2-methoxy-2-oxoethoxy)-3,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.08412 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09140 148.9
[M+Na]+ 261.07334 157.2
[M-H]- 237.07684 151.8
[M+NH4]+ 256.11794 166.3
[M+K]+ 277.04728 156.4
[M+H-H2O]+ 221.08138 143.1
[M+HCOO]- 283.08232 170.5
[M+CH3COO]- 297.09797 191.0
[M+Na-2H]- 259.05879 150.7
[M]+ 238.08357 153.7
[M]- 238.08467 153.7
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

No patent data available for this compound.