CID 2757233

215254-92-5

Structural Information

Molecular Formula

C₉H₁₆N₂O₂

SMILES

CC(C)(C)OC(=O)NCCC[N+]#[C-]

InChI

InChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-7-5-6-10-4/h5-7H2,1-3H3,(H,11,12)

InChIKey

ZNWFHOKFUDYMDR-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-isocyanopropyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 184.12119 Da
Monoisotopic Mass: 1.0
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]+	185.12847	148.3
[M+Na]+	207.11041	155.6
[M-H]-	183.11391	147.8
[M+NH4]+	202.15501	165.4
[M+K]+	223.08435	150.6
[M+H-H2O]+	167.11845	141.6
[M+HCOO]-	229.11939	166.1
[M+CH3COO]-	243.13504	187.2
[M+Na-2H]-	205.09586	154.0
[M]+	184.12064	142.0
[M]-	184.12174	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe