CID 4328520

Heptane-1,7-diamine, n-boc protected

Structural Information

Molecular Formula

C₁₂H₂₆N₂O₂

SMILES

CC(C)(C)OC(=O)NCCCCCCCN

InChI

InChI=1S/C12H26N2O2/c1-12(2,3)16-11(15)14-10-8-6-4-5-7-9-13/h4-10,13H2,1-3H3,(H,14,15)

InChIKey

DTJYPERGUPPXRU-UHFFFAOYSA-N

Compound name

tert-butyl N-(7-aminoheptyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 163
Patents: 230.19943 Da
Monoisotopic Mass: 2.0
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]+	231.20671	160.0
[M+Na]+	253.18865	163.7
[M-H]-	229.19215	159.0
[M+NH4]+	248.23325	177.5
[M+K]+	269.16259	162.7
[M+H-H2O]+	213.19669	154.0
[M+HCOO]-	275.19763	181.4
[M+CH3COO]-	289.21328	196.7
[M+Na-2H]-	251.17410	162.7
[M]+	230.19888	161.7
[M]-	230.19998	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe