CID 13068583

4-chloro-2,6-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H9ClO2
SMILES
CC1=CC(=CC(=C1C(=O)O)C)Cl
InChI
InChI=1S/C9H9ClO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
ONVNRYJOMHDJER-UHFFFAOYSA-N
Compound name
4-chloro-2,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

184.02911 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 133.0
[M+Na]+ 207.01833 143.6
[M-H]- 183.02183 136.3
[M+NH4]+ 202.06293 153.9
[M+K]+ 222.99227 139.8
[M+H-H2O]+ 167.02637 129.3
[M+HCOO]- 229.02731 151.2
[M+CH3COO]- 243.04296 180.0
[M+Na-2H]- 205.00378 137.2
[M]+ 184.02856 135.8
[M]- 184.02966 135.8
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