CID 3064230

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

Structural Information

Molecular Formula
C18H16N2O3S
SMILES
CC(C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3NC2=S)C(=O)OC
InChI
InChI=1S/C18H16N2O3S/c1-11(17(22)23-2)12-7-9-13(10-8-12)20-16(21)14-5-3-4-6-15(14)19-18(20)24/h3-11H,1-2H3,(H,19,24)
InChIKey
HLOMZYIUZUJVOT-UHFFFAOYSA-N
Compound name
methyl 2-[4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.08817 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.095446 176.6
[M+Na]+ 363.077388 186.0
[M-H]- 339.080894 180.8
[M+NH4]+ 358.121993 188.3
[M+K]+ 379.051328 179.6
[M+H-H2O]+ 323.085430 168.1
[M+HCOO]- 385.086371 189.2
[M+CH3COO]- 399.102021 208.1
[M+Na-2H]- 361.062836 178.0
[M]+ 340.08762142 179.7
[M]- 340.08871858 179.7
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.