CID 57428949

936829-27-5

Structural Information

Molecular Formula

C₁₂H₁₆BrNO₂

SMILES

CC1=C(C(=CC=C1)NC(=O)OC(C)(C)C)Br

InChI

InChI=1S/C12H16BrNO2/c1-8-6-5-7-9(10(8)13)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15)

InChIKey

FGOFQNKFJKEIDE-UHFFFAOYSA-N

Compound name

tert-butyl N-(2-bromo-3-methylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 285.03644 Da
Monoisotopic Mass: 3.5
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]+	286.043716	157.7
[M+Na]+	308.025658	168.3
[M-H]-	284.029164	164.2
[M+NH4]+	303.070263	177.4
[M+K]+	323.999598	157.6
[M+H-H2O]+	268.033700	157.2
[M+HCOO]-	330.034641	177.7
[M+CH3COO]-	344.050291	199.3
[M+Na-2H]-	306.011106	163.5
[M]+	285.03589142	177.8
[M]-	285.03698858	177.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe