CID 16744794

482577-59-3

Structural Information

Molecular Formula
C20H22N2O2
SMILES
CC(C)[C@@H](C(=O)OC)NCC1=CC=C(C=C1)C2=CC=CC=C2C#N
InChI
InChI=1S/C20H22N2O2/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21/h4-11,14,19,22H,13H2,1-3H3/t19-/m0/s1
InChIKey
ZQHINOUCNQKQEV-IBGZPJMESA-N
Compound name
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

322.16812 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17540 180.0
[M+Na]+ 345.15734 191.3
[M+NH4]+ 340.20194 183.4
[M+K]+ 361.13128 181.4
[M-H]- 321.16084 176.4
[M+Na-2H]- 343.14279 183.9
[M]+ 322.16757 179.7
[M]- 322.16867 179.7
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