CID 22149745

Ethyl 2-chloro-4,5-difluorobenzoate

Structural Information

Molecular Formula
C9H7ClF2O2
SMILES
CCOC(=O)C1=CC(=C(C=C1Cl)F)F
InChI
InChI=1S/C9H7ClF2O2/c1-2-14-9(13)5-3-7(11)8(12)4-6(5)10/h3-4H,2H2,1H3
InChIKey
OFACIKFWNCTFCU-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-4,5-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

220.01027 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.017546 137.4
[M+Na]+ 242.999488 148.6
[M-H]- 219.002994 139.2
[M+NH4]+ 238.044093 157.4
[M+K]+ 258.973428 144.8
[M+H-H2O]+ 203.007530 131.4
[M+HCOO]- 265.008471 155.1
[M+CH3COO]- 279.024121 187.4
[M+Na-2H]- 240.984936 140.9
[M]+ 220.00972142 139.7
[M]- 220.01081858 139.7
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