CID 57495804

3-[3-(boc-amino)propyl]aniline

Structural Information

Molecular Formula

C₁₄H₂₂N₂O₂

SMILES

CC(C)(C)OC(=O)NCCCC1=CC(=CC=C1)N

InChI

InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-9-5-7-11-6-4-8-12(15)10-11/h4,6,8,10H,5,7,9,15H2,1-3H3,(H,16,17)

InChIKey

HMQFNKDFTUKLPA-UHFFFAOYSA-N

Compound name

tert-butyl N-[3-(3-aminophenyl)propyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 250.16812 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]+	251.175396	161.2
[M+Na]+	273.157338	166.2
[M-H]-	249.160844	164.0
[M+NH4]+	268.201943	177.9
[M+K]+	289.131278	164.2
[M+H-H2O]+	233.165380	154.5
[M+HCOO]-	295.166321	183.6
[M+CH3COO]-	309.181971	199.2
[M+Na-2H]-	271.142786	165.0
[M]+	250.16757142	161.6
[M]-	250.16866858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe