CID 49775898

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

Structural Information

Molecular Formula
C31H26Br2ClN3O2S
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)Cl)NC5=O)C7=CC=C(C=C7)Br
InChI
InChI=1S/C31H26Br2ClN3O2S/c1-36-14-20(12-18-2-6-21(32)7-3-18)28(38)30(16-36)27(19-4-8-22(33)9-5-19)26-15-40-17-37(26)31(30)24-13-23(34)10-11-25(24)35-29(31)39/h2-13,26-27H,14-17H2,1H3,(H,35,39)/b20-12+/t26-,27-,30-,31-/m0/s1
InChIKey
PKWNWFPSJKRBRB-OADZRWGBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.9801 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.98738 223.4
[M+Na]+ 719.96932 234.9
[M-H]- 695.97282 236.1
[M+NH4]+ 715.01392 237.3
[M+K]+ 735.94326 220.4
[M+H-H2O]+ 679.97736 233.3
[M+HCOO]- 741.97830 223.1
[M+CH3COO]- 755.99395 231.9
[M+Na-2H]- 717.95477 218.4
[M]+ 696.97955 256.4
[M]- 696.98065 256.4
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.