CID 38369

Nsc 78814

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

CC(CNC(=O)OCC1=CC=CC=C1)Br

InChI

InChI=1S/C11H14BrNO2/c1-9(12)7-13-11(14)15-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)

InChIKey

LUAZASQNAMTWAD-UHFFFAOYSA-N

Compound name

benzyl N-(2-bromopropyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 271.02078 Da
Monoisotopic Mass: 2.6
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]+	272.02806	154.4
[M+Na]+	294.01000	162.8
[M-H]-	270.01350	159.9
[M+NH4]+	289.05460	173.7
[M+K]+	309.98394	152.3
[M+H-H2O]+	254.01804	153.1
[M+HCOO]-	316.01898	175.2
[M+CH3COO]-	330.03463	195.3
[M+Na-2H]-	291.99545	160.0
[M]+	271.02023	173.3
[M]-	271.02133	173.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe