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]+ 395.12126 194.4
[M+Na]+ 417.10320 205.3
[M-H]- 393.10670 203.2
[M+NH4]+ 412.14780 204.9
[M+K]+ 433.07714 195.8
[M+H-H2O]+ 377.11124 182.8
[M+HCOO]- 439.11218 209.6
[M+CH3COO]- 453.12783 204.1
[M+Na-2H]- 415.08865 200.6
[M]+ 394.11343 198.1
[M]- 394.11453 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.