CID 165943783

Tert-butyl 3-(isocyanatomethyl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₈N₂O₃

SMILES

CC(C)(C)OC(=O)N1CCC(C1)CN=C=O

InChI

InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-5-4-9(7-13)6-12-8-14/h9H,4-7H2,1-3H3

InChIKey

VCYJKSRIFUWDHP-UHFFFAOYSA-N

Compound name

tert-butyl 3-(isocyanatomethyl)pyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 226.13174 Da
Monoisotopic Mass: 2.3
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]+	227.139016	152.5
[M+Na]+	249.120958	158.6
[M-H]-	225.124464	155.7
[M+NH4]+	244.165563	171.7
[M+K]+	265.094898	158.3
[M+H-H2O]+	209.129000	146.2
[M+HCOO]-	271.129941	174.2
[M+CH3COO]-	285.145591	191.3
[M+Na-2H]-	247.106406	155.4
[M]+	226.13119142	153.8
[M]-	226.13228858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.