CID 1564879

172984-42-8

Structural Information

Molecular Formula
C30H28N2OS
SMILES
C1CCC2(CC1)CC3=CC=CC=C3C4=C2C(=O)N(C(=N4)SCC5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H28N2OS/c33-28-26-27(25-17-9-8-14-23(25)20-30(26)18-10-3-11-19-30)31-29(32(28)24-15-6-2-7-16-24)34-21-22-12-4-1-5-13-22/h1-2,4-9,12-17H,3,10-11,18-21H2
InChIKey
WVQULTGKQZUFDC-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.19223 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.19951 213.4
[M+Na]+ 487.18145 219.7
[M-H]- 463.18495 221.7
[M+NH4]+ 482.22605 222.2
[M+K]+ 503.15539 210.1
[M+H-H2O]+ 447.18949 199.0
[M+HCOO]- 509.19043 221.1
[M+CH3COO]- 523.20608 219.4
[M+Na-2H]- 485.16690 216.1
[M]+ 464.19168 210.0
[M]- 464.19278 210.0
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.