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]+ 353.16823 182.6
[M+Na]+ 375.15017 190.7
[M-H]- 351.15367 186.1
[M+NH4]+ 370.19477 197.8
[M+K]+ 391.12411 183.2
[M+H-H2O]+ 335.15821 172.8
[M+HCOO]- 397.15915 191.2
[M+CH3COO]- 411.17480 191.4
[M+Na-2H]- 373.13562 185.6
[M]+ 352.16040 181.7
[M]- 352.16150 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.