CID 720989

3-chloro-4-ethoxybenzoic acid

Structural Information

Molecular Formula
C9H9ClO3
SMILES
CCOC1=C(C=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C9H9ClO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)
InChIKey
VGMJYTDQPWANJQ-UHFFFAOYSA-N
Compound name
3-chloro-4-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

200.02402 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.031296 136.8
[M+Na]+ 223.013238 146.4
[M-H]- 199.016744 139.7
[M+NH4]+ 218.057843 156.6
[M+K]+ 238.987178 143.1
[M+H-H2O]+ 183.021280 132.6
[M+HCOO]- 245.022221 155.3
[M+CH3COO]- 259.037871 180.9
[M+Na-2H]- 220.998686 141.6
[M]+ 200.02347142 140.6
[M]- 200.02456858 140.6
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