CID 1606691

172984-46-2

Structural Information

Molecular Formula
C31H30N2OS
SMILES
C1CCC2(CC1)CC3=CC=CC=C3C4=C2C(=O)N(C(=N4)SCC5=CC=CC=C5)CC6=CC=CC=C6
InChI
InChI=1S/C31H30N2OS/c34-29-27-28(26-17-9-8-16-25(26)20-31(27)18-10-3-11-19-31)32-30(35-22-24-14-6-2-7-15-24)33(29)21-23-12-4-1-5-13-23/h1-2,4-9,12-17H,3,10-11,18-22H2
InChIKey
AEGPGZSHOZIYHW-UHFFFAOYSA-N
Compound name
3-benzyl-2-benzylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.2079 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.21518 215.6
[M+Na]+ 501.19712 234.3
[M+NH4]+ 496.24172 227.1
[M+K]+ 517.17106 217.6
[M-H]- 477.20062 225.5
[M+Na-2H]- 499.18257 228.0
[M]+ 478.20735 222.2
[M]- 478.20845 222.2
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.