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

8
Patents

192.07864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 137.9
[M+Na]+ 215.067858 146.9
[M-H]- 191.071364 141.1
[M+NH4]+ 210.112463 157.4
[M+K]+ 231.041798 145.1
[M+H-H2O]+ 175.075900 133.0
[M+HCOO]- 237.076841 159.5
[M+CH3COO]- 251.092491 184.4
[M+Na-2H]- 213.053306 140.3
[M]+ 192.07809142 139.6
[M]- 192.07918858 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