CID 46238026

(e)-(2,4-dichlorophenyl)-[(2,4-dichlorophenyl)methylene]-methyl-nitro-dispiro[[?]]dione

Structural Information

Molecular Formula
C31H24Cl4N4O4S
SMILES
CN1C/C(=C\C2=C(C=C(C=C2)Cl)Cl)/C(=O)[C@]3(C1)[C@H]([C@@H]4CSCN4[C@]35C6=C(C=CC(=C6)[N+](=O)[O-])NC5=O)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C31H24Cl4N4O4S/c1-37-12-17(8-16-2-3-18(32)9-23(16)34)28(40)30(14-37)27(21-6-4-19(33)10-24(21)35)26-13-44-15-38(26)31(30)22-11-20(39(42)43)5-7-25(22)36-29(31)41/h2-11,26-27H,12-15H2,1H3,(H,36,41)/b17-8+/t26-,27-,30-,31-/m0/s1
InChIKey
JXZBVPCXTJMYGI-HTJOYMKWSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.0272 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.03448 257.9
[M+Na]+ 711.01642 263.7
[M-H]- 687.01992 264.4
[M+NH4]+ 706.06102 264.8
[M+K]+ 726.99036 254.0
[M+H-H2O]+ 671.02446 254.2
[M+HCOO]- 733.02540 244.6
[M+CH3COO]- 747.04105 255.0
[M+Na-2H]- 709.00187 248.8
[M]+ 688.02665 257.1
[M]- 688.02775 257.1
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

No patent data available for this compound.