CID 49775910

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

Structural Information

Molecular Formula
C31H26F2N4O4S
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)[N+](=O)[O-])NC5=O)C7=CC=C(C=C7)F
InChI
InChI=1S/C31H26F2N4O4S/c1-35-14-20(12-18-2-6-21(32)7-3-18)28(38)30(16-35)27(19-4-8-22(33)9-5-19)26-15-42-17-36(26)31(30)24-13-23(37(40)41)10-11-25(24)34-29(31)39/h2-13,26-27H,14-17H2,1H3,(H,34,39)/b20-12+/t26-,27-,30-,31-/m0/s1
InChIKey
WFUODJWSPXHZER-OADZRWGBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.1643 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.17158 237.6
[M+Na]+ 611.15352 243.6
[M-H]- 587.15702 246.0
[M+NH4]+ 606.19812 246.9
[M+K]+ 627.12746 230.9
[M+H-H2O]+ 571.16156 231.4
[M+HCOO]- 633.16250 241.4
[M+CH3COO]- 647.17815 245.3
[M+Na-2H]- 609.13897 232.1
[M]+ 588.16375 231.0
[M]- 588.16485 231.0
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

No patent data available for this compound.