CID 13816144

4-(2-methoxy-2-oxoethyl)benzoic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
COC(=O)CC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C10H10O4/c1-14-9(11)6-7-2-4-8(5-3-7)10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey
LUFHLJPQDOKZKU-UHFFFAOYSA-N
Compound name
4-(2-methoxy-2-oxoethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

178
Patents

194.0579 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 138.7
[M+Na]+ 217.047118 146.2
[M-H]- 193.050624 141.3
[M+NH4]+ 212.091723 157.4
[M+K]+ 233.021058 145.1
[M+H-H2O]+ 177.055160 133.1
[M+HCOO]- 239.056101 160.8
[M+CH3COO]- 253.071751 180.3
[M+Na-2H]- 215.032566 142.9
[M]+ 194.05735142 140.6
[M]- 194.05844858 140.6
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