CID 866360

2-mercapto-3-(2-methoxybenzyl)quinazolin-4(3h)-one

Structural Information

Molecular Formula
C16H14N2O2S
SMILES
COC1=CC=CC=C1CN2C(=O)C3=CC=CC=C3NC2=S
InChI
InChI=1S/C16H14N2O2S/c1-20-14-9-5-2-6-11(14)10-18-15(19)12-7-3-4-8-13(12)17-16(18)21/h2-9H,10H2,1H3,(H,17,21)
InChIKey
VACPJKGZPPGKRO-UHFFFAOYSA-N
Compound name
3-[(2-methoxyphenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

298.0776 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08488 166.2
[M+Na]+ 321.06682 182.9
[M+NH4]+ 316.11142 174.4
[M+K]+ 337.04076 172.4
[M-H]- 297.07032 170.2
[M+Na-2H]- 319.05227 174.6
[M]+ 298.07705 170.4
[M]- 298.07815 170.4
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.