CID 3064231

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

Structural Information

Molecular Formula
C18H16N2O3S
SMILES
COC(=O)CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SC
InChI
InChI=1S/C18H16N2O3S/c1-23-16(21)11-12-7-9-13(10-8-12)20-17(22)14-5-3-4-6-15(14)19-18(20)24-2/h3-10H,11H2,1-2H3
InChIKey
ITXMZPQVRYGSBI-UHFFFAOYSA-N
Compound name
methyl 2-[4-(2-methylsulfanyl-4-oxoquinazolin-3-yl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.08817 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09545 177.6
[M+Na]+ 363.07739 187.6
[M-H]- 339.08089 183.1
[M+NH4]+ 358.12199 190.2
[M+K]+ 379.05133 182.0
[M+H-H2O]+ 323.08543 168.4
[M+HCOO]- 385.08637 192.6
[M+CH3COO]- 399.10202 210.1
[M+Na-2H]- 361.06284 180.3
[M]+ 340.08762 183.7
[M]- 340.08872 183.7
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.