CID 49775907

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

Structural Information

Molecular Formula
C31H26Cl2N4O4S
SMILES
CN1C/C(=C\C2=CC=C(C=C2)Cl)/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)Cl
InChI
InChI=1S/C31H26Cl2N4O4S/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
BOUVXSJXIRQAGH-OADZRWGBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.10516 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.11244 248.1
[M+Na]+ 643.09438 254.1
[M-H]- 619.09788 257.7
[M+NH4]+ 638.13898 257.4
[M+K]+ 659.06832 242.1
[M+H-H2O]+ 603.10242 243.8
[M+HCOO]- 665.10336 244.6
[M+CH3COO]- 679.11901 246.8
[M+Na-2H]- 641.07983 241.9
[M]+ 620.10461 246.5
[M]- 620.10571 246.5
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.