CID 46738774

Tert-butyl 4-bromo-2-fluorobenzoate

Structural Information

Molecular Formula
C11H12BrFO2
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)Br)F
InChI
InChI=1S/C11H12BrFO2/c1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13/h4-6H,1-3H3
InChIKey
ZPGZHSAOCVWZMR-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-2-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

395
Patents

274.00046 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.00774 152.5
[M+Na]+ 296.98968 164.6
[M-H]- 272.99318 158.0
[M+NH4]+ 292.03428 173.0
[M+K]+ 312.96362 154.0
[M+H-H2O]+ 256.99772 152.2
[M+HCOO]- 318.99866 171.1
[M+CH3COO]- 333.01431 195.0
[M+Na-2H]- 294.97513 158.0
[M]+ 273.99991 172.1
[M]- 274.00101 172.1
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