CID 5279958

3-(4-oxo-7-phenyl-spiro[chromane-2,1'-cyclohexane]-3-yl)propanenitrile

Structural Information

Molecular Formula
C23H23NO2
SMILES
C1CCC2(CC1)C(C(=O)C3=C(O2)C=C(C=C3)C4=CC=CC=C4)CCC#N
InChI
InChI=1S/C23H23NO2/c24-15-7-10-20-22(25)19-12-11-18(17-8-3-1-4-9-17)16-21(19)26-23(20)13-5-2-6-14-23/h1,3-4,8-9,11-12,16,20H,2,5-7,10,13-14H2
InChIKey
ATHUYEOTFYHPOO-UHFFFAOYSA-N
Compound name
3-(4-oxo-7-phenylspiro[3H-chromene-2,1'-cyclohexane]-3-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

345.17288 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.18016 186.2
[M+Na]+ 368.16210 195.5
[M-H]- 344.16560 193.2
[M+NH4]+ 363.20670 199.3
[M+K]+ 384.13604 185.5
[M+H-H2O]+ 328.17014 170.7
[M+HCOO]- 390.17108 198.2
[M+CH3COO]- 404.18673 194.3
[M+Na-2H]- 366.14755 189.1
[M]+ 345.17233 177.3
[M]- 345.17343 177.3
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