CID 103616556

Tert-butyl 4-(4-(aminomethyl)benzyl)piperazine-1-carboxylate

Structural Information

Molecular Formula

C₁₇H₂₇N₃O₂

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC=C(C=C2)CN

InChI

InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)13-15-6-4-14(12-18)5-7-15/h4-7H,8-13,18H2,1-3H3

InChIKey

FOMCSHUOASRGHK-UHFFFAOYSA-N

Compound name

tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 305.21033 Da
Monoisotopic Mass: 1.3
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]+	306.217606	177.3
[M+Na]+	328.199548	181.1
[M-H]-	304.203054	179.7
[M+NH4]+	323.244153	188.9
[M+K]+	344.173488	177.9
[M+H-H2O]+	288.207590	168.2
[M+HCOO]-	350.208531	192.1
[M+CH3COO]-	364.224181	206.6
[M+Na-2H]-	326.184996	178.5
[M]+	305.20978142	174.1
[M]-	305.21087858	174.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe