CID 3064232

Benzeneacetic acid, 4-(2-(ethylthio)-4-oxo-3(4h)-quinazolinyl)-, methyl ester

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CCSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)CC(=O)OC
InChI
InChI=1S/C19H18N2O3S/c1-3-25-19-20-16-7-5-4-6-15(16)18(23)21(19)14-10-8-13(9-11-14)12-17(22)24-2/h4-11H,3,12H2,1-2H3
InChIKey
JAWHPDHSXDYEJI-UHFFFAOYSA-N
Compound name
methyl 2-[4-(2-ethylsulfanyl-4-oxoquinazolin-3-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.10382 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11110 181.7
[M+Na]+ 377.09304 197.4
[M+NH4]+ 372.13764 189.1
[M+K]+ 393.06698 187.4
[M-H]- 353.09654 185.5
[M+Na-2H]- 375.07849 189.3
[M]+ 354.10327 185.6
[M]- 354.10437 185.6
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.