CID 3064237

Methyl 4-(2-(ethylthio)-4-oxo-3(4h)-quinazolinyl)-alpha-methylbenzeneacetate

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
CCSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)C(C)C(=O)OC
InChI
InChI=1S/C20H20N2O3S/c1-4-26-20-21-17-8-6-5-7-16(17)18(23)22(20)15-11-9-14(10-12-15)13(2)19(24)25-3/h5-13H,4H2,1-3H3
InChIKey
QXLKEQVJMDOHIQ-UHFFFAOYSA-N
Compound name
methyl 2-[4-(2-ethylsulfanyl-4-oxoquinazolin-3-yl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.11948 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 185.9
[M+Na]+ 391.10870 194.6
[M-H]- 367.11220 191.0
[M+NH4]+ 386.15330 197.2
[M+K]+ 407.08264 189.1
[M+H-H2O]+ 351.11674 176.5
[M+HCOO]- 413.11768 199.2
[M+CH3COO]- 427.13333 216.9
[M+Na-2H]- 389.09415 186.7
[M]+ 368.11893 192.1
[M]- 368.12003 192.1
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.