CID 496758

Nsc698203

Structural Information

Molecular Formula
C23H22N2O3
SMILES
C1CC(C(C1)(C#CC2=CC3=C(C=C2)OCO3)O)N(CC#N)CC4=CC=CC=C4
InChI
InChI=1S/C23H22N2O3/c24-13-14-25(16-19-5-2-1-3-6-19)22-7-4-11-23(22,26)12-10-18-8-9-20-21(15-18)28-17-27-20/h1-3,5-6,8-9,15,22,26H,4,7,11,14,16-17H2
InChIKey
JJNDPYFTNGMDEA-UHFFFAOYSA-N
Compound name
2-[[2-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-hydroxycyclopentyl]-benzylamino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.16306 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.17034 192.8
[M+Na]+ 397.15228 203.4
[M-H]- 373.15578 197.9
[M+NH4]+ 392.19688 202.2
[M+K]+ 413.12622 192.5
[M+H-H2O]+ 357.16032 176.4
[M+HCOO]- 419.16126 200.4
[M+CH3COO]- 433.17691 197.7
[M+Na-2H]- 395.13773 190.8
[M]+ 374.16251 184.2
[M]- 374.16361 184.2
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.