CID 10559415

4-chloro-2-ethylbenzoic acid

Structural Information

Molecular Formula
C9H9ClO2
SMILES
CCC1=C(C=CC(=C1)Cl)C(=O)O
InChI
InChI=1S/C9H9ClO2/c1-2-6-5-7(10)3-4-8(6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
OYRBBSKHKUSUBI-UHFFFAOYSA-N
Compound name
4-chloro-2-ethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

184.02911 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.036386 133.9
[M+Na]+ 207.018328 143.6
[M-H]- 183.021834 136.8
[M+NH4]+ 202.062933 154.5
[M+K]+ 222.992268 139.8
[M+H-H2O]+ 167.026370 130.0
[M+HCOO]- 229.027311 152.2
[M+CH3COO]- 243.042961 178.8
[M+Na-2H]- 205.003776 138.7
[M]+ 184.02856142 136.3
[M]- 184.02965858 136.3
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