CID 7210837

Methyl 2-bromo-4-fluorobenzoate

Structural Information

Molecular Formula
C8H6BrFO2
SMILES
COC(=O)C1=C(C=C(C=C1)F)Br
InChI
InChI=1S/C8H6BrFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3
InChIKey
JENBPOJAZCPSEW-UHFFFAOYSA-N
Compound name
methyl 2-bromo-4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

833
Patents

231.95352 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.96080 137.9
[M+Na]+ 254.94274 150.6
[M-H]- 230.94624 143.5
[M+NH4]+ 249.98734 159.7
[M+K]+ 270.91668 140.3
[M+H-H2O]+ 214.95078 137.5
[M+HCOO]- 276.95172 158.8
[M+CH3COO]- 290.96737 186.9
[M+Na-2H]- 252.92819 144.4
[M]+ 231.95297 157.0
[M]- 231.95407 157.0
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