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]+ 280.96193 150.4
[M+Na]+ 302.94387 161.7
[M-H]- 278.94737 153.1
[M+NH4]+ 297.98847 169.3
[M+K]+ 318.91781 150.7
[M+H-H2O]+ 262.95191 148.7
[M+HCOO]- 324.95285 167.7
[M+CH3COO]- 338.96850 193.2
[M+Na-2H]- 300.92932 153.8
[M]+ 279.95410 167.6
[M]- 279.95520 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.