CID 126806701

Tert-butyl n-[1-(3-cyanophenyl)ethyl]carbamate

Structural Information

Molecular Formula
C14H18N2O2
SMILES
CC(C1=CC=CC(=C1)C#N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H18N2O2/c1-10(16-13(17)18-14(2,3)4)12-7-5-6-11(8-12)9-15/h5-8,10H,1-4H3,(H,16,17)
InChIKey
FYNADWYYWOQWAG-UHFFFAOYSA-N
Compound name
tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.13683 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.14411 163.2
[M+Na]+ 269.12605 170.8
[M-H]- 245.12955 166.2
[M+NH4]+ 264.17065 178.6
[M+K]+ 285.09999 168.8
[M+H-H2O]+ 229.13409 150.4
[M+HCOO]- 291.13503 180.7
[M+CH3COO]- 305.15068 207.5
[M+Na-2H]- 267.11150 165.7
[M]+ 246.13628 159.2
[M]- 246.13738 159.2
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.