CID 600943

2-acetyl-3,6-dimethylbenzoic acid

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1=C(C(=C(C=C1)C)C(=O)O)C(=O)C
InChI
InChI=1S/C11H12O3/c1-6-4-5-7(2)10(11(13)14)9(6)8(3)12/h4-5H,1-3H3,(H,13,14)
InChIKey
PLPCBYJKZUCSKL-UHFFFAOYSA-N
Compound name
2-acetyl-3,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

192.07864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 137.9
[M+Na]+ 215.06786 146.9
[M-H]- 191.07136 141.1
[M+NH4]+ 210.11246 157.4
[M+K]+ 231.04180 145.1
[M+H-H2O]+ 175.07590 133.0
[M+HCOO]- 237.07684 159.5
[M+CH3COO]- 251.09249 184.4
[M+Na-2H]- 213.05331 140.3
[M]+ 192.07809 139.6
[M]- 192.07919 139.6
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