CID 302622

2-bromo-3-fluorobenzoic acid

Structural Information

Molecular Formula
C7H4BrFO2
SMILES
C1=CC(=C(C(=C1)F)Br)C(=O)O
InChI
InChI=1S/C7H4BrFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,(H,10,11)
InChIKey
KQRCBMPPEPNNDS-UHFFFAOYSA-N
Compound name
2-bromo-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

531
Patents

217.93787 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.945146 134.1
[M+Na]+ 240.927088 146.7
[M-H]- 216.930594 138.5
[M+NH4]+ 235.971693 155.7
[M+K]+ 256.901028 135.7
[M+H-H2O]+ 200.935130 134.1
[M+HCOO]- 262.936071 153.9
[M+CH3COO]- 276.951721 182.2
[M+Na-2H]- 238.912536 140.6
[M]+ 217.93732142 151.1
[M]- 217.93841858 151.1
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