CID 3064238

Methyl alpha-methyl-4-(4-oxo-2-(propylthio)-3(4h)-quinazolinyl)benzeneacetate

Structural Information

Molecular Formula
C21H22N2O3S
SMILES
CCCSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)C(C)C(=O)OC
InChI
InChI=1S/C21H22N2O3S/c1-4-13-27-21-22-18-8-6-5-7-17(18)19(24)23(21)16-11-9-15(10-12-16)14(2)20(25)26-3/h5-12,14H,4,13H2,1-3H3
InChIKey
REALSGMHTWQRDV-UHFFFAOYSA-N
Compound name
methyl 2-[4-(4-oxo-2-propylsulfanylquinazolin-3-yl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1351 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.14238 189.6
[M+Na]+ 405.12432 204.5
[M+NH4]+ 400.16892 196.5
[M+K]+ 421.09826 194.9
[M-H]- 381.12782 193.1
[M+Na-2H]- 403.10977 196.5
[M]+ 382.13455 193.3
[M]- 382.13565 193.3
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.