CID 3064241

Benzeneacetic acid, 4-(4-oxo-2-((2-oxoheptyl)thio)-3(4h)-quinazolinyl)-, methyl ester

Structural Information

Molecular Formula
C24H26N2O4S
SMILES
CCCCCC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)CC(=O)OC
InChI
InChI=1S/C24H26N2O4S/c1-3-4-5-8-19(27)16-31-24-25-21-10-7-6-9-20(21)23(29)26(24)18-13-11-17(12-14-18)15-22(28)30-2/h6-7,9-14H,3-5,8,15-16H2,1-2H3
InChIKey
SVEKSVWTKIRKSB-UHFFFAOYSA-N
Compound name
methyl 2-[4-[4-oxo-2-(2-oxoheptylsulfanyl)quinazolin-3-yl]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.16132 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.16860 204.8
[M+Na]+ 461.15054 218.5
[M+NH4]+ 456.19514 210.2
[M+K]+ 477.12448 208.7
[M-H]- 437.15404 207.3
[M+Na-2H]- 459.13599 210.3
[M]+ 438.16077 207.9
[M]- 438.16187 207.9
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.