CID 70785

Ethyl 3-chlorobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

281
Patents

184.02911 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 134.7
[M+Na]+ 207.01833 148.7
[M+NH4]+ 202.06293 143.7
[M+K]+ 222.99227 141.7
[M-H]- 183.02183 136.8
[M+Na-2H]- 205.00378 142.1
[M]+ 184.02856 137.6
[M]- 184.02966 137.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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