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]+ 355.111096 182.0
[M+Na]+ 377.093038 191.5
[M-H]- 353.096544 187.3
[M+NH4]+ 372.137643 194.0
[M+K]+ 393.066978 185.7
[M+H-H2O]+ 337.101080 172.6
[M+HCOO]- 399.102021 196.7
[M+CH3COO]- 413.117671 213.1
[M+Na-2H]- 375.078486 184.2
[M]+ 354.10327142 188.4
[M]- 354.10436858 188.4
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.