CID 60704431

Propan-2-yl 5-bromo-2-fluorobenzoate

Structural Information

Molecular Formula
C10H10BrFO2
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)Br)F
InChI
InChI=1S/C10H10BrFO2/c1-6(2)14-10(13)8-5-7(11)3-4-9(8)12/h3-6H,1-2H3
InChIKey
XNBVENDIDDDPAR-UHFFFAOYSA-N
Compound name
propan-2-yl 5-bromo-2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.98483 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.99211 147.6
[M+Na]+ 282.97405 159.3
[M-H]- 258.97755 153.0
[M+NH4]+ 278.01865 168.3
[M+K]+ 298.94799 148.9
[M+H-H2O]+ 242.98209 146.9
[M+HCOO]- 304.98303 167.0
[M+CH3COO]- 318.99868 193.3
[M+Na-2H]- 280.95950 151.8
[M]+ 259.98428 166.8
[M]- 259.98538 166.8
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.