CID 1729758

172984-45-1

Structural Information

Molecular Formula
C27H28N2OS
SMILES
C=CCSC1=NC2=C(C(=O)N1CC3=CC=CC=C3)C4(CCCCC4)CC5=CC=CC=C52
InChI
InChI=1S/C27H28N2OS/c1-2-17-31-26-28-24-22-14-8-7-13-21(22)18-27(15-9-4-10-16-27)23(24)25(30)29(26)19-20-11-5-3-6-12-20/h2-3,5-8,11-14H,1,4,9-10,15-19H2
InChIKey
WGVBVZVEBONNDD-UHFFFAOYSA-N
Compound name
3-benzyl-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.19223 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19951 204.3
[M+Na]+ 451.18145 211.0
[M-H]- 427.18495 210.0
[M+NH4]+ 446.22605 215.5
[M+K]+ 467.15539 201.7
[M+H-H2O]+ 411.18949 191.9
[M+HCOO]- 473.19043 212.1
[M+CH3COO]- 487.20608 211.1
[M+Na-2H]- 449.16690 206.4
[M]+ 428.19168 202.3
[M]- 428.19278 202.3
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.