CID 10779535

221538-07-4

Structural Information

Molecular Formula

C₁₂H₁₆BrNO₂

SMILES

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

InChI

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

InChIKey

BNVTXJGOUMSADR-UHFFFAOYSA-N

Compound name

tert-butyl N-(5-bromo-2-methylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 285.03644 Da
Monoisotopic Mass: 3.3
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]+	286.04372	157.7
[M+Na]+	308.02566	168.3
[M-H]-	284.02916	164.2
[M+NH4]+	303.07026	177.4
[M+K]+	323.99960	157.6
[M+H-H2O]+	268.03370	157.2
[M+HCOO]-	330.03464	177.7
[M+CH3COO]-	344.05029	199.3
[M+Na-2H]-	306.01111	163.5
[M]+	285.03589	177.8
[M]-	285.03699	177.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe