CID 5279959

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

Structural Information

Molecular Formula
C22H19F2NO2
SMILES
C1CCC2(C1)C(C(=O)C3=C(O2)C=C(C=C3)C4=CC(=C(C=C4)F)F)CCC#N
InChI
InChI=1S/C22H19F2NO2/c23-18-8-6-14(12-19(18)24)15-5-7-16-20(13-15)27-22(9-1-2-10-22)17(21(16)26)4-3-11-25/h5-8,12-13,17H,1-4,9-10H2
InChIKey
CJSIGWJTCYNTPH-UHFFFAOYSA-N
Compound name
3-[7-(3,4-difluorophenyl)-4-oxospiro[3H-chromene-2,1'-cyclopentane]-3-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

367.1384 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14568 186.2
[M+Na]+ 390.12762 198.3
[M-H]- 366.13112 191.9
[M+NH4]+ 385.17222 200.8
[M+K]+ 406.10156 187.7
[M+H-H2O]+ 350.13566 170.5
[M+HCOO]- 412.13660 198.7
[M+CH3COO]- 426.15225 195.0
[M+Na-2H]- 388.11307 185.9
[M]+ 367.13785 178.0
[M]- 367.13895 178.0
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

patents stripe