CID 155978089

Tert-butyl n-[1-cyano-2-(pyridin-2-yl)ethyl]carbamate

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=N1)C#N
InChI
InChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-11(9-14)8-10-6-4-5-7-15-10/h4-7,11H,8H2,1-3H3,(H,16,17)
InChIKey
KUBXHCVZMIGRHR-UHFFFAOYSA-N
Compound name
tert-butyl N-(1-cyano-2-pyridin-2-ylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.13208 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.13936 161.5
[M+Na]+ 270.12130 168.3
[M-H]- 246.12480 162.7
[M+NH4]+ 265.16590 175.2
[M+K]+ 286.09524 166.6
[M+H-H2O]+ 230.12934 147.5
[M+HCOO]- 292.13028 178.0
[M+CH3COO]- 306.14593 206.1
[M+Na-2H]- 268.10675 165.4
[M]+ 247.13153 157.1
[M]- 247.13263 157.1
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.