CID 85444

Methyl 5-acetyl-2-hydroxybenzoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

611
Patents

194.0579 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 137.7
[M+Na]+ 217.047118 146.1
[M-H]- 193.050624 140.7
[M+NH4]+ 212.091723 156.7
[M+K]+ 233.021058 145.0
[M+H-H2O]+ 177.055160 132.3
[M+HCOO]- 239.056101 159.8
[M+CH3COO]- 253.071751 181.6
[M+Na-2H]- 215.032566 141.2
[M]+ 194.05735142 139.9
[M]- 194.05844858 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