CID 11084635

213475-74-2

Structural Information

Molecular Formula

C₈H₁₉N₃O₂

SMILES

CC(C)(C)OC(=O)NC(CN)CN

InChI

InChI=1S/C8H19N3O2/c1-8(2,3)13-7(12)11-6(4-9)5-10/h6H,4-5,9-10H2,1-3H3,(H,11,12)

InChIKey

FFCXTFAZMDAIIX-UHFFFAOYSA-N

Compound name

tert-butyl N-(1,3-diaminopropan-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 189.14772 Da
Monoisotopic Mass: -0.9
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]+	190.15500	145.7
[M+Na]+	212.13694	149.9
[M-H]-	188.14044	144.9
[M+NH4]+	207.18154	164.0
[M+K]+	228.11088	150.2
[M+H-H2O]+	172.14498	140.0
[M+HCOO]-	234.14592	167.8
[M+CH3COO]-	248.16157	190.0
[M+Na-2H]-	210.12239	148.3
[M]+	189.14717	143.3
[M]-	189.14827	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe