CID 22274345

1391026-59-7

Structural Information

Molecular Formula

C₈H₁₆BrNO₂

SMILES

CC(CBr)NC(=O)OC(C)(C)C

InChI

InChI=1S/C8H16BrNO2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,5H2,1-4H3,(H,10,11)

InChIKey

OTOODTHBNJYOIV-UHFFFAOYSA-N

Compound name

tert-butyl N-(1-bromopropan-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 237.03644 Da
Monoisotopic Mass: 2.1
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]+	238.04372	148.7
[M+Na]+	260.02566	158.0
[M-H]-	236.02916	151.6
[M+NH4]+	255.07026	169.9
[M+K]+	275.99960	148.5
[M+H-H2O]+	220.03370	148.6
[M+HCOO]-	282.03464	167.4
[M+CH3COO]-	296.05029	191.0
[M+Na-2H]-	258.01111	153.9
[M]+	237.03589	168.1
[M]-	237.03699	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe