CID 15222390

(6-bromohexyl)-carbamic acid benzyl ester

Structural Information

Molecular Formula

C₁₄H₂₀BrNO₂

SMILES

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

InChI

InChI=1S/C14H20BrNO2/c15-10-6-1-2-7-11-16-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2,(H,16,17)

InChIKey

RXHBKEAMZCXXSJ-UHFFFAOYSA-N

Compound name

benzyl N-(6-bromohexyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 313.06775 Da
Monoisotopic Mass: 3.6
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]+	314.07503	167.2
[M+Na]+	336.05697	174.7
[M-H]-	312.06047	172.1
[M+NH4]+	331.10157	185.0
[M+K]+	352.03091	163.0
[M+H-H2O]+	296.06501	165.3
[M+HCOO]-	358.06595	188.0
[M+CH3COO]-	372.08160	203.0
[M+Na-2H]-	334.04242	172.4
[M]+	313.06720	187.7
[M]-	313.06830	187.7

Literature stripe

literature stripe

Patent stripe

patents stripe