CID 11459253

172823-12-0

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	247.14411	160.4
[M+Na]+	269.12605	169.6
[M+NH4]+	264.17065	163.6
[M+K]+	285.09999	161.5
[M-H]-	245.12955	154.0
[M+Na-2H]-	267.11150	162.7
[M]+	246.13628	158.9
[M]-	246.13738	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe