CID 3064236

Methyl 4-(2-methylthio-4(3h)-quinazolon-3-yl)phenylpropionate

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CC(C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SC)C(=O)OC
InChI
InChI=1S/C19H18N2O3S/c1-12(18(23)24-2)13-8-10-14(11-9-13)21-17(22)15-6-4-5-7-16(15)20-19(21)25-3/h4-12H,1-3H3
InChIKey
VANAMHISLSDBQI-UHFFFAOYSA-N
Compound name
methyl 2-[4-(2-methylsulfanyl-4-oxoquinazolin-3-yl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.10382 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11110 181.5
[M+Na]+ 377.09304 190.6
[M-H]- 353.09654 186.8
[M+NH4]+ 372.13764 193.3
[M+K]+ 393.06698 185.4
[M+H-H2O]+ 337.10108 172.3
[M+HCOO]- 399.10202 195.1
[M+CH3COO]- 413.11767 214.0
[M+Na-2H]- 375.07849 182.8
[M]+ 354.10327 187.4
[M]- 354.10437 187.4
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.