CID 83680962

Benzyl 3-isocyanatopyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C13H14N2O3
SMILES
C1CN(CC1N=C=O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H14N2O3/c16-10-14-12-6-7-15(8-12)13(17)18-9-11-4-2-1-3-5-11/h1-5,12H,6-9H2
InChIKey
LQBFITQGSBSIPH-UHFFFAOYSA-N
Compound name
benzyl 3-isocyanatopyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.107726 154.6
[M+Na]+ 269.089668 160.5
[M-H]- 245.093174 160.8
[M+NH4]+ 264.134273 172.2
[M+K]+ 285.063608 158.5
[M+H-H2O]+ 229.097710 146.2
[M+HCOO]- 291.098651 178.7
[M+CH3COO]- 305.114301 193.3
[M+Na-2H]- 267.075116 157.7
[M]+ 246.09990142 154.5
[M]- 246.10099858 154.5
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.