CID 461252

Chembl70658

Structural Information

Molecular Formula
C16H17NO
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)CC2=CC=CC=C2)N
InChI
InChI=1S/C16H17NO/c17-15(11-13-7-3-1-4-8-13)16(18)12-14-9-5-2-6-10-14/h1-10,15H,11-12,17H2/t15-/m0/s1
InChIKey
USTQWSXTPXSCQL-HNNXBMFYSA-N
Compound name
(3S)-3-amino-1,4-diphenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

239.13101 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.13829 156.5
[M+Na]+ 262.12023 161.1
[M-H]- 238.12373 162.0
[M+NH4]+ 257.16483 172.8
[M+K]+ 278.09417 157.2
[M+H-H2O]+ 222.12827 148.6
[M+HCOO]- 284.12921 179.0
[M+CH3COO]- 298.14486 195.2
[M+Na-2H]- 260.10568 160.4
[M]+ 239.13046 154.0
[M]- 239.13156 154.0
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