CID 49775911

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

Structural Information

Molecular Formula
C31H26Br2N4O4S
SMILES
CN1C/C(=C\C2=CC=C(C=C2)Br)/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)Br
InChI
InChI=1S/C31H26Br2N4O4S/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
LUIZWQFNAWEQSL-OADZRWGBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.00415 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.01143 228.3
[M+Na]+ 730.99337 234.9
[M-H]- 706.99687 240.3
[M+NH4]+ 726.03797 239.2
[M+K]+ 746.96731 219.1
[M+H-H2O]+ 691.00141 240.1
[M+HCOO]- 753.00235 231.2
[M+CH3COO]- 767.01800 251.1
[M+Na-2H]- 728.97882 226.6
[M]+ 708.00360 258.8
[M]- 708.00470 258.8
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.