CID 92133641

1262834-58-1

Structural Information

Molecular Formula

C₁₁H₁₂BrFO₂

SMILES

CC(C)(C)OC(=O)C1=C(C(=CC=C1)Br)F

InChI

InChI=1S/C11H12BrFO2/c1-11(2,3)15-10(14)7-5-4-6-8(12)9(7)13/h4-6H,1-3H3

InChIKey

HROZEBMMDVWPRM-UHFFFAOYSA-N

Compound name

tert-butyl 3-bromo-2-fluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 274.00046 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe