CID 254436

Benzyl 3-bromopropylcarbamate

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

C1=CC=C(C=C1)COC(=O)NCCCBr

InChI

InChI=1S/C11H14BrNO2/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)

InChIKey

QGTWQXTXRILXOV-UHFFFAOYSA-N

Compound name

benzyl N-(3-bromopropyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 266
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	153.5
[M+Na]+	294.01000	162.2
[M-H]-	270.01350	159.0
[M+NH4]+	289.05460	172.9
[M+K]+	309.98394	151.3
[M+H-H2O]+	254.01804	152.2
[M+HCOO]-	316.01898	175.3
[M+CH3COO]-	330.03463	194.6
[M+Na-2H]-	291.99545	160.3
[M]+	271.02023	173.0
[M]-	271.02133	173.0

Literature stripe

literature stripe

Patent stripe

patents stripe