CID 63050939

3-bromo-4-(2,2-difluoroethoxy)benzoic acid

Structural Information

Molecular Formula
C9H7BrF2O3
SMILES
C1=CC(=C(C=C1C(=O)O)Br)OCC(F)F
InChI
InChI=1S/C9H7BrF2O3/c10-6-3-5(9(13)14)1-2-7(6)15-4-8(11)12/h1-3,8H,4H2,(H,13,14)
InChIKey
QIJZGSPPPKLMTQ-UHFFFAOYSA-N
Compound name
3-bromo-4-(2,2-difluoroethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.95465 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.961926 150.4
[M+Na]+ 302.943868 161.7
[M-H]- 278.947374 153.1
[M+NH4]+ 297.988473 169.3
[M+K]+ 318.917808 150.7
[M+H-H2O]+ 262.951910 148.7
[M+HCOO]- 324.952851 167.7
[M+CH3COO]- 338.968501 193.2
[M+Na-2H]- 300.929316 153.8
[M]+ 279.95410142 167.6
[M]- 279.95519858 167.6
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

No patent data available for this compound.