CID 57961996

1192474-21-7

Structural Information

Molecular Formula

C₁₂H₁₆BrNO₃

SMILES

CC(C)(C)OC(=O)NC1=CC(=CC(=C1)CO)Br

InChI

InChI=1S/C12H16BrNO3/c1-12(2,3)17-11(16)14-10-5-8(7-15)4-9(13)6-10/h4-6,15H,7H2,1-3H3,(H,14,16)

InChIKey

LCCRMGZDEGFRAP-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-bromo-5-(hydroxymethyl)phenyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 301.03137 Da
Monoisotopic Mass: 2.3
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]+	302.038646	161.2
[M+Na]+	324.020588	171.1
[M-H]-	300.024094	166.2
[M+NH4]+	319.065193	179.4
[M+K]+	339.994528	160.0
[M+H-H2O]+	284.028630	160.5
[M+HCOO]-	346.029571	179.9
[M+CH3COO]-	360.045221	198.9
[M+Na-2H]-	322.006036	166.4
[M]+	301.03082142	180.7
[M]-	301.03191858	180.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe