CID 69946071

3-chloro-5-ethylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

184.02911 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 133.9
[M+Na]+ 207.01833 143.6
[M-H]- 183.02183 136.8
[M+NH4]+ 202.06293 154.5
[M+K]+ 222.99227 139.8
[M+H-H2O]+ 167.02637 130.0
[M+HCOO]- 229.02731 152.2
[M+CH3COO]- 243.04296 178.8
[M+Na-2H]- 205.00378 138.7
[M]+ 184.02856 136.3
[M]- 184.02966 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