CID 11459253

Tert-butyl n-[(1r)-2-cyano-1-phenylethyl]carbamate

Structural Information

Molecular Formula
C14H18N2O2
SMILES
CC(C)(C)OC(=O)N[C@H](CC#N)C1=CC=CC=C1
InChI
InChI=1S/C14H18N2O2/c1-14(2,3)18-13(17)16-12(9-10-15)11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKey
SRJNUIQSUXHIRY-GFCCVEGCSA-N
Compound name
tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

246.13683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.14411 163.8
[M+Na]+ 269.12605 170.6
[M-H]- 245.12955 166.4
[M+NH4]+ 264.17065 178.9
[M+K]+ 285.09999 168.4
[M+H-H2O]+ 229.13409 150.7
[M+HCOO]- 291.13503 181.3
[M+CH3COO]- 305.15068 206.4
[M+Na-2H]- 267.11150 166.9
[M]+ 246.13628 159.4
[M]- 246.13738 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe