CID 2782781

Ethyl 4-chloro-2-fluorobenzoate

Structural Information

Molecular Formula
C9H8ClFO2
SMILES
CCOC(=O)C1=C(C=C(C=C1)Cl)F
InChI
InChI=1S/C9H8ClFO2/c1-2-13-9(12)7-4-3-6(10)5-8(7)11/h3-5H,2H2,1H3
InChIKey
MVPSCBLITKTKLF-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

202.01968 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.02696 135.8
[M+Na]+ 225.00890 146.1
[M-H]- 201.01240 138.7
[M+NH4]+ 220.05350 156.4
[M+K]+ 240.98284 142.7
[M+H-H2O]+ 185.01694 130.5
[M+HCOO]- 247.01788 154.6
[M+CH3COO]- 261.03353 183.5
[M+Na-2H]- 222.99435 140.6
[M]+ 202.01913 138.9
[M]- 202.02023 138.9
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

patents stripe