CID 22617733

190900-23-3

Structural Information

Molecular Formula

C₁₀H₁₉N₃O₂

SMILES

CC(C)(C)OC(=O)N1CCC(=NCC1)N

InChI

InChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-6-4-8(11)12-5-7-13/h4-7H2,1-3H3,(H2,11,12)

InChIKey

QRDAUFCKARVOQT-UHFFFAOYSA-N

Compound name

tert-butyl 7-amino-2,3,5,6-tetrahydro-1,4-diazepine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 213.14772 Da
Monoisotopic Mass: -0.4
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]+	214.154996	145.2
[M+Na]+	236.136938	149.3
[M-H]-	212.140444	146.7
[M+NH4]+	231.181543	159.9
[M+K]+	252.110878	153.4
[M+H-H2O]+	196.144980	137.4
[M+HCOO]-	258.145921	162.0
[M+CH3COO]-	272.161571	189.5
[M+Na-2H]-	234.122386	149.1
[M]+	213.14717142	140.2
[M]-	213.14826858	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe