CID 43549976

1155949-16-8

Structural Information

Molecular Formula

C₁₂H₁₇BrN₂O₂

SMILES

CC1=CC(=CC(=C1NC(=O)OC(C)(C)C)N)Br

InChI

InChI=1S/C12H17BrN2O2/c1-7-5-8(13)6-9(14)10(7)15-11(16)17-12(2,3)4/h5-6H,14H2,1-4H3,(H,15,16)

InChIKey

RQUWGLIIOSNENW-UHFFFAOYSA-N

Compound name

tert-butyl N-(2-amino-4-bromo-6-methylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.04733 Da
Monoisotopic Mass: 2.9
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]+	301.054606	162.0
[M+Na]+	323.036548	172.3
[M-H]-	299.040054	168.0
[M+NH4]+	318.081153	180.6
[M+K]+	339.010488	161.0
[M+H-H2O]+	283.044590	160.6
[M+HCOO]-	345.045531	182.1
[M+CH3COO]-	359.061181	204.6
[M+Na-2H]-	321.021996	166.1
[M]+	300.04678142	180.5
[M]-	300.04787858	180.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.