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 205.6
[M+Na]+ 461.15054 212.3
[M-H]- 437.15404 209.8
[M+NH4]+ 456.19514 213.6
[M+K]+ 477.12448 206.1
[M+H-H2O]+ 421.15858 195.2
[M+HCOO]- 483.15952 217.8
[M+CH3COO]- 497.17517 229.8
[M+Na-2H]- 459.13599 204.6
[M]+ 438.16077 213.6
[M]- 438.16187 213.6
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.