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

13
Patents

178.06299 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.07027 134.4
[M+Na]+ 201.05221 142.9
[M-H]- 177.05571 137.4
[M+NH4]+ 196.09681 154.1
[M+K]+ 217.02615 141.2
[M+H-H2O]+ 161.06025 129.3
[M+HCOO]- 223.06119 156.3
[M+CH3COO]- 237.07684 180.1
[M+Na-2H]- 199.03766 137.9
[M]+ 178.06244 135.3
[M]- 178.06354 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