CID 371750

Nsc646193

Structural Information

Molecular Formula
C18H23NO2Se
SMILES
CCC(C(OCC)OC1=C(CCC1)C#N)[Se]C2=CC=CC=C2
InChI
InChI=1S/C18H23NO2Se/c1-3-17(22-15-10-6-5-7-11-15)18(20-4-2)21-16-12-8-9-14(16)13-19/h5-7,10-11,17-18H,3-4,8-9,12H2,1-2H3
InChIKey
KOIAZWOJLMZVJC-UHFFFAOYSA-N
Compound name
2-(1-ethoxy-2-phenylselanylbutoxy)cyclopentene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.0894 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.09668 186.5
[M+Na]+ 388.07862 192.6
[M-H]- 364.08212 190.4
[M+NH4]+ 383.12322 200.6
[M+K]+ 404.05256 187.2
[M+H-H2O]+ 348.08666 171.6
[M+HCOO]- 410.08760 202.9
[M+CH3COO]- 424.10325 217.0
[M+Na-2H]- 386.06407 184.1
[M]+ 365.08885 183.2
[M]- 365.08995 183.2
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.