CID 20262133

4-acetyl-3-methylbenzoic acid

Structural Information

Molecular Formula
C10H10O3
SMILES
CC1=C(C=CC(=C1)C(=O)O)C(=O)C
InChI
InChI=1S/C10H10O3/c1-6-5-8(10(12)13)3-4-9(6)7(2)11/h3-5H,1-2H3,(H,12,13)
InChIKey
ATLFZUILURZTCQ-UHFFFAOYSA-N
Compound name
4-acetyl-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

178.06299 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.070266 134.4
[M+Na]+ 201.052208 142.9
[M-H]- 177.055714 137.4
[M+NH4]+ 196.096813 154.1
[M+K]+ 217.026148 141.2
[M+H-H2O]+ 161.060250 129.3
[M+HCOO]- 223.061191 156.3
[M+CH3COO]- 237.076841 180.1
[M+Na-2H]- 199.037656 137.9
[M]+ 178.06244142 135.3
[M]- 178.06353858 135.3
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