CID 26985847

Benzoic acid, 2-bromo-4,5-difluoro-, ethyl ester

Structural Information

Molecular Formula
C9H7BrF2O2
SMILES
CCOC(=O)C1=CC(=C(C=C1Br)F)F
InChI
InChI=1S/C9H7BrF2O2/c1-2-14-9(13)5-3-7(11)8(12)4-6(5)10/h3-4H,2H2,1H3
InChIKey
JPLCUBDTWNDHCL-UHFFFAOYSA-N
Compound name
ethyl 2-bromo-4,5-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

263.95975 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.967026 145.8
[M+Na]+ 286.948968 158.9
[M-H]- 262.952474 150.2
[M+NH4]+ 281.993573 166.6
[M+K]+ 302.922908 148.0
[M+H-H2O]+ 246.957010 144.4
[M+HCOO]- 308.957951 165.3
[M+CH3COO]- 322.973601 193.4
[M+Na-2H]- 284.934416 150.3
[M]+ 263.95920142 164.3
[M]- 263.96029858 164.3
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