CID 1719569

172984-37-1

Structural Information

Molecular Formula
C21H24N2OS
SMILES
CN1C(=O)C2=C(C3=CC=CC=C3CC24CCCCC4)N=C1SCC=C
InChI
InChI=1S/C21H24N2OS/c1-3-13-25-20-22-18-16-10-6-5-9-15(16)14-21(11-7-4-8-12-21)17(18)19(24)23(20)2/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3
InChIKey
VSIMTUYWVZXNNK-UHFFFAOYSA-N
Compound name
3-methyl-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

352.16095 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.168226 182.6
[M+Na]+ 375.150168 190.7
[M-H]- 351.153674 186.1
[M+NH4]+ 370.194773 197.8
[M+K]+ 391.124108 183.2
[M+H-H2O]+ 335.158210 172.8
[M+HCOO]- 397.159151 191.2
[M+CH3COO]- 411.174801 191.4
[M+Na-2H]- 373.135616 185.6
[M]+ 352.16040142 181.7
[M]- 352.16149858 181.7
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.