CID 15278258

2-(acetyloxy)-4-methylbenzoic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
CC1=CC(=C(C=C1)C(=O)O)OC(=O)C
InChI
InChI=1S/C10H10O4/c1-6-3-4-8(10(12)13)9(5-6)14-7(2)11/h3-5H,1-2H3,(H,12,13)
InChIKey
TYAIGNOSODVIHJ-UHFFFAOYSA-N
Compound name
2-acetyloxy-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
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 137.7
[M+Na]+ 217.04712 146.1
[M-H]- 193.05062 140.7
[M+NH4]+ 212.09172 156.7
[M+K]+ 233.02106 145.0
[M+H-H2O]+ 177.05516 132.3
[M+HCOO]- 239.05610 159.8
[M+CH3COO]- 253.07175 181.6
[M+Na-2H]- 215.03257 141.2
[M]+ 194.05735 139.9
[M]- 194.05845 139.9
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