CID 2774395

122894-73-9

Structural Information

Molecular Formula
C9H6F4O2
SMILES
CCOC(=O)C1=CC(=C(C(=C1F)F)F)F
InChI
InChI=1S/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3
InChIKey
SBHMXBYMQZRRLC-UHFFFAOYSA-N
Compound name
ethyl 2,3,4,5-tetrafluorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

222.0304 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03768 137.6
[M+Na]+ 245.01962 149.0
[M-H]- 221.02312 137.2
[M+NH4]+ 240.06422 156.7
[M+K]+ 260.99356 146.4
[M+H-H2O]+ 205.02766 129.0
[M+HCOO]- 267.02860 157.5
[M+CH3COO]- 281.04425 190.5
[M+Na-2H]- 243.00507 139.6
[M]+ 222.02985 135.8
[M]- 222.03095 135.8
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