CID 44607655

En300-28247263

Structural Information

Molecular Formula
C16H18N2O2
SMILES
C1=CC=C(C=C1)COC(=O)N[C@H](CN)C2=CC=CC=C2
InChI
InChI=1S/C16H18N2O2/c17-11-15(14-9-5-2-6-10-14)18-16(19)20-12-13-7-3-1-4-8-13/h1-10,15H,11-12,17H2,(H,18,19)/t15-/m1/s1
InChIKey
KJUKXDDEPPBPSY-OAHLLOKOSA-N
Compound name
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.13684 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14412 163.3
[M+Na]+ 293.12606 167.0
[M-H]- 269.12956 168.8
[M+NH4]+ 288.17066 178.0
[M+K]+ 309.10000 163.8
[M+H-H2O]+ 253.13410 154.8
[M+HCOO]- 315.13504 187.1
[M+CH3COO]- 329.15069 201.0
[M+Na-2H]- 291.11151 167.6
[M]+ 270.13629 161.4
[M]- 270.13739 161.4
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.