CID 3366758

17996-13-3

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

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

InChI

InChI=1S/C12H17NO3/c14-9-5-4-8-13-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7,14H,4-5,8-10H2,(H,13,15)

InChIKey

BNFLPFDVXGOHJY-UHFFFAOYSA-N

Compound name

benzyl N-(4-hydroxybutyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 322
Patents: 223.12085 Da
Monoisotopic Mass: 1.5
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]+	224.12813	151.1
[M+Na]+	246.11007	155.9
[M-H]-	222.11357	152.7
[M+NH4]+	241.15467	168.2
[M+K]+	262.08401	153.8
[M+H-H2O]+	206.11811	144.3
[M+HCOO]-	268.11905	174.1
[M+CH3COO]-	282.13470	187.4
[M+Na-2H]-	244.09552	156.2
[M]+	223.12030	152.2
[M]-	223.12140	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe