CID 1729759

172984-40-6

Structural Information

Molecular Formula
C25H26N2OS
SMILES
CCSC1=NC2=C(C(=O)N1C3=CC=CC=C3)C4(CCCCC4)CC5=CC=CC=C52
InChI
InChI=1S/C25H26N2OS/c1-2-29-24-26-22-20-14-8-7-11-18(20)17-25(15-9-4-10-16-25)21(22)23(28)27(24)19-12-5-3-6-13-19/h3,5-8,11-14H,2,4,9-10,15-17H2,1H3
InChIKey
PYNOILLHGJPYKW-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-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

402.17657 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18385 195.8
[M+Na]+ 425.16579 212.9
[M+NH4]+ 420.21039 207.4
[M+K]+ 441.13973 197.8
[M-H]- 401.16929 203.2
[M+Na-2H]- 423.15124 205.9
[M]+ 402.17602 201.4
[M]- 402.17712 201.4
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.