CID 13462209

Nsc617644

Structural Information

Molecular Formula
C21H22N2O
SMILES
C=C(C1=CC=CC=C1)[C@@]2(CC[C@H]2N(CC#N)CC3=CC=CC=C3)O
InChI
InChI=1S/C21H22N2O/c1-17(19-10-6-3-7-11-19)21(24)13-12-20(21)23(15-14-22)16-18-8-4-2-5-9-18/h2-11,20,24H,1,12-13,15-16H2/t20-,21-/m1/s1
InChIKey
LLFYZUZEQWBNPP-NHCUHLMSSA-N
Compound name
2-[benzyl-[(1R,2R)-2-hydroxy-2-(1-phenylethenyl)cyclobutyl]amino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.17322 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.18050 182.4
[M+Na]+ 341.16244 187.9
[M-H]- 317.16594 189.1
[M+NH4]+ 336.20704 190.1
[M+K]+ 357.13638 185.0
[M+H-H2O]+ 301.17048 162.9
[M+HCOO]- 363.17142 198.4
[M+CH3COO]- 377.18707 222.0
[M+Na-2H]- 339.14789 183.5
[M]+ 318.17267 183.0
[M]- 318.17377 183.0
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.