CID 3064243

102038-09-5

Structural Information

Molecular Formula
C24H28N2O4S
SMILES
CCCCCC(CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)CC(=O)OC)O
InChI
InChI=1S/C24H28N2O4S/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/h6-7,9-14,19,27H,3-5,8,15-16H2,1-2H3
InChIKey
KIQAINAQPGGBSG-UHFFFAOYSA-N
Compound name
methyl 2-[4-[2-(2-hydroxyheptylsulfanyl)-4-oxoquinazolin-3-yl]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.17697 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.18425 206.1
[M+Na]+ 463.16619 211.9
[M-H]- 439.16969 208.8
[M+NH4]+ 458.21079 213.3
[M+K]+ 479.14013 205.7
[M+H-H2O]+ 423.17423 195.9
[M+HCOO]- 485.17517 216.6
[M+CH3COO]- 499.19082 228.2
[M+Na-2H]- 461.15164 204.8
[M]+ 440.17642 213.0
[M]- 440.17752 213.0
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.