CID 3064240

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

Structural Information

Molecular Formula
C25H22N2O3S
SMILES
CC(C1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C25H22N2O3S/c1-17(24(29)30-2)19-12-14-20(15-13-19)27-23(28)21-10-6-7-11-22(21)26-25(27)31-16-18-8-4-3-5-9-18/h3-15,17H,16H2,1-2H3
InChIKey
PNPRLZWQRHOGTL-UHFFFAOYSA-N
Compound name
methyl 2-[4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.1351 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.14238 203.6
[M+Na]+ 453.12432 211.1
[M-H]- 429.12782 211.2
[M+NH4]+ 448.16892 211.4
[M+K]+ 469.09826 204.3
[M+H-H2O]+ 413.13236 192.3
[M+HCOO]- 475.13330 216.3
[M+CH3COO]- 489.14895 211.8
[M+Na-2H]- 451.10977 204.3
[M]+ 430.13455 208.3
[M]- 430.13565 208.3
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.