CID 23598215

91419-50-0

Structural Information

Molecular Formula

C₉H₁₆N₂O₂

SMILES

CC(C)(C)OC(=O)NCCCC#N

InChI

InChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h4-5,7H2,1-3H3,(H,11,12)

InChIKey

HATNBHAMKDNLMC-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-cyanopropyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
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	143.8
[M+Na]+	207.11041	151.2
[M-H]-	183.11391	144.5
[M+NH4]+	202.15501	161.7
[M+K]+	223.08435	151.5
[M+H-H2O]+	167.11845	132.3
[M+HCOO]-	229.11939	162.5
[M+CH3COO]-	243.13504	196.4
[M+Na-2H]-	205.09586	148.6
[M]+	184.12064	140.9
[M]-	184.12174	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe