CID 165777138

Tert-butyl 3-cyano-3-(2-oxoethyl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C12H18N2O3
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(CC=O)C#N
InChI
InChI=1S/C12H18N2O3/c1-11(2,3)17-10(16)14-6-4-12(8-13,9-14)5-7-15/h7H,4-6,9H2,1-3H3
InChIKey
VGGZAOKULTUIQQ-UHFFFAOYSA-N
Compound name
tert-butyl 3-cyano-3-(2-oxoethyl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.13174 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.139016 154.6
[M+Na]+ 261.120958 163.3
[M-H]- 237.124464 156.4
[M+NH4]+ 256.165563 172.8
[M+K]+ 277.094898 161.2
[M+H-H2O]+ 221.129000 142.8
[M+HCOO]- 283.129941 170.1
[M+CH3COO]- 297.145591 200.6
[M+Na-2H]- 259.106406 157.4
[M]+ 238.13119142 151.0
[M]- 238.13228858 151.0
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.