CID 49775897

(e)-chloro-(4-fluorophenyl)-[(4-fluorophenyl)methylene]-methyl-dispiro[[?]]dione

Structural Information

Molecular Formula
C31H26ClF2N3O2S
SMILES
CN1C/C(=C\C2=CC=C(C=C2)F)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=C(C=CC(=C6)Cl)NC5=O)C7=CC=C(C=C7)F
InChI
InChI=1S/C31H26ClF2N3O2S/c1-36-14-20(12-18-2-7-22(33)8-3-18)28(38)30(16-36)27(19-4-9-23(34)10-5-19)26-15-40-17-37(26)31(30)24-13-21(32)6-11-25(24)35-29(31)39/h2-13,26-27H,14-17H2,1H3,(H,35,39)/b20-12+/t26-,27-,30-,31-/m0/s1
InChIKey
JALVTTOVDFTFDB-OADZRWGBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.14026 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.14754 239.4
[M+Na]+ 600.12948 250.6
[M-H]- 576.13298 248.2
[M+NH4]+ 595.17408 252.1
[M+K]+ 616.10342 239.7
[M+H-H2O]+ 560.13752 229.1
[M+HCOO]- 622.13846 238.7
[M+CH3COO]- 636.15411 245.1
[M+Na-2H]- 598.11493 228.3
[M]+ 577.13971 237.4
[M]- 577.14081 237.4
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.