CID 50997813

4-chloro-2,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H9ClO2
SMILES
CC1=CC(=C(C=C1Cl)C)C(=O)O
InChI
InChI=1S/C9H9ClO2/c1-5-4-8(10)6(2)3-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
YYFHHBYKGNGHHU-UHFFFAOYSA-N
Compound name
4-chloro-2,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

184.02911 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.036386 133.0
[M+Na]+ 207.018328 143.6
[M-H]- 183.021834 136.3
[M+NH4]+ 202.062933 153.9
[M+K]+ 222.992268 139.8
[M+H-H2O]+ 167.026370 129.3
[M+HCOO]- 229.027311 151.2
[M+CH3COO]- 243.042961 180.0
[M+Na-2H]- 205.003776 137.2
[M]+ 184.02856142 135.8
[M]- 184.02965858 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