CID 5279960

3-[3-(2-cyanoethyl)-4-oxo-spiro[chromane-2,1'-cyclopentane]-7-yl]benzonitrile

Structural Information

Molecular Formula
C23H20N2O2
SMILES
C1CCC2(C1)C(C(=O)C3=C(O2)C=C(C=C3)C4=CC=CC(=C4)C#N)CCC#N
InChI
InChI=1S/C23H20N2O2/c24-12-4-7-20-22(26)19-9-8-18(17-6-3-5-16(13-17)15-25)14-21(19)27-23(20)10-1-2-11-23/h3,5-6,8-9,13-14,20H,1-2,4,7,10-11H2
InChIKey
PPLIJFWIMUUVDC-UHFFFAOYSA-N
Compound name
3-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,1'-cyclopentane]-7-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

356.15247 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.15975 191.4
[M+Na]+ 379.14169 203.7
[M-H]- 355.14519 197.2
[M+NH4]+ 374.18629 202.2
[M+K]+ 395.11563 191.1
[M+H-H2O]+ 339.14973 175.0
[M+HCOO]- 401.15067 199.8
[M+CH3COO]- 415.16632 197.0
[M+Na-2H]- 377.12714 190.4
[M]+ 356.15192 182.1
[M]- 356.15302 182.1
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

patents stripe