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 190.3
[M+Na]+ 405.12432 198.5
[M-H]- 381.12782 195.2
[M+NH4]+ 400.16892 201.0
[M+K]+ 421.09826 192.9
[M+H-H2O]+ 365.13236 180.7
[M+HCOO]- 427.13330 203.2
[M+CH3COO]- 441.14895 219.8
[M+Na-2H]- 403.10977 190.6
[M]+ 382.13455 196.8
[M]- 382.13565 196.8
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.