CID 4105394

18741-31-6

Structural Information

Molecular Formula
C17H14N2O2S
SMILES
CC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O2S/c1-12(20)11-22-17-18-15-10-6-5-9-14(15)16(21)19(17)13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKey
HYFYOEZSWVIWQR-UHFFFAOYSA-N
Compound name
2-(2-oxopropylsulfanyl)-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.0776 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 169.4
[M+Na]+ 333.06682 179.3
[M-H]- 309.07032 174.7
[M+NH4]+ 328.11142 183.0
[M+K]+ 349.04076 173.1
[M+H-H2O]+ 293.07486 160.5
[M+HCOO]- 355.07580 184.7
[M+CH3COO]- 369.09145 180.6
[M+Na-2H]- 331.05227 173.2
[M]+ 310.07705 173.5
[M]- 310.07815 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.