CID 3798557

3-acetoxy-2-methylbenzoic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
CC1=C(C=CC=C1OC(=O)C)C(=O)O
InChI
InChI=1S/C10H10O4/c1-6-8(10(12)13)4-3-5-9(6)14-7(2)11/h3-5H,1-2H3,(H,12,13)
InChIKey
LHVJUPHCLWIPLZ-UHFFFAOYSA-N
Compound name
3-acetyloxy-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

194.0579 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06518 139.6
[M+Na]+ 217.04712 151.1
[M+NH4]+ 212.09172 146.2
[M+K]+ 233.02106 147.1
[M-H]- 193.05062 139.6
[M+Na-2H]- 215.03257 144.3
[M]+ 194.05735 141.0
[M]- 194.05845 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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