CID 165976074

Tert-butyl 3-(2-isocyanatoethyl)azetidine-1-carboxylate

Structural Information

Molecular Formula
C11H18N2O3
SMILES
CC(C)(C)OC(=O)N1CC(C1)CCN=C=O
InChI
InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-6-9(7-13)4-5-12-8-14/h9H,4-7H2,1-3H3
InChIKey
BJIBDUPFXAXOJJ-UHFFFAOYSA-N
Compound name
tert-butyl 3-(2-isocyanatoethyl)azetidine-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.139016 153.1
[M+Na]+ 249.120958 157.8
[M-H]- 225.124464 156.2
[M+NH4]+ 244.165563 164.1
[M+K]+ 265.094898 160.8
[M+H-H2O]+ 209.129000 141.2
[M+HCOO]- 271.129941 173.4
[M+CH3COO]- 285.145591 196.2
[M+Na-2H]- 247.106406 156.7
[M]+ 226.13119142 164.5
[M]- 226.13228858 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.