CID 1823109

312498-80-9

Structural Information

Molecular Formula
C25H18N2OS
SMILES
C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C25H18N2OS/c28-24-22-15-6-7-16-23(22)26-25(27(24)20-12-2-1-3-13-20)29-17-19-11-8-10-18-9-4-5-14-21(18)19/h1-16H,17H2
InChIKey
CDFRQNUJFABDFI-UHFFFAOYSA-N
Compound name
2-(naphthalen-1-ylmethylsulfanyl)-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.11398 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.121256 194.4
[M+Na]+ 417.103198 205.3
[M-H]- 393.106704 203.2
[M+NH4]+ 412.147803 204.9
[M+K]+ 433.077138 195.8
[M+H-H2O]+ 377.111240 182.8
[M+HCOO]- 439.112181 209.6
[M+CH3COO]- 453.127831 204.1
[M+Na-2H]- 415.088646 200.6
[M]+ 394.11343142 198.1
[M]- 394.11452858 198.1
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.