CID 3033699

Ita 477

Structural Information

Molecular Formula
C34H29Cl4N3OS
SMILES
CCNC(=S)N1C(C2C(NC(C(C1C3=CC=C(C=C3)Cl)C2=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C34H29Cl4N3OS/c1-2-39-34(43)41-31(21-7-15-25(37)16-8-21)27-29(19-3-11-23(35)12-4-19)40-30(20-5-13-24(36)14-6-20)28(33(27)42)32(41)22-9-17-26(38)18-10-22/h3-18,27-32,40H,2H2,1H3,(H,39,43)
InChIKey
WBXAPAOCVKMVPU-UHFFFAOYSA-N
Compound name
2,4,6,8-tetrakis(4-chlorophenyl)-N-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

667.07855 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.08583 243.5
[M+Na]+ 690.06777 249.4
[M-H]- 666.07127 249.0
[M+NH4]+ 685.11237 244.1
[M+K]+ 706.04171 240.6
[M+H-H2O]+ 650.07581 232.8
[M+HCOO]- 712.07675 230.1
[M+CH3COO]- 726.09240 245.2
[M+Na-2H]- 688.05322 236.5
[M]+ 667.07800 244.6
[M]- 667.07910 244.6
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.