CID 22337036

491836-84-1

Structural Information

Molecular Formula

C₁₂H₁₅BrFNO₂

SMILES

CC(C)(C)OC(=O)NCC1=C(C=CC(=C1)Br)F

InChI

InChI=1S/C12H15BrFNO2/c1-12(2,3)17-11(16)15-7-8-6-9(13)4-5-10(8)14/h4-6H,7H2,1-3H3,(H,15,16)

InChIKey

GQZRRHCPMBGKHE-UHFFFAOYSA-N

Compound name

tert-butyl N-[(5-bromo-2-fluorophenyl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 303.027 Da
Monoisotopic Mass: 3.2
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]+	304.034276	161.9
[M+Na]+	326.016218	172.4
[M-H]-	302.019724	166.9
[M+NH4]+	321.060823	180.8
[M+K]+	341.990158	161.2
[M+H-H2O]+	286.024260	160.3
[M+HCOO]-	348.025201	180.8
[M+CH3COO]-	362.040851	201.8
[M+Na-2H]-	324.001666	166.8
[M]+	303.02645142	180.7
[M]-	303.02754858	180.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe