CID 1886308

679417-39-1

Structural Information

Molecular Formula
C21H22N2O4S
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)OC(C)C
InChI
InChI=1S/C21H22N2O4S/c1-4-26-16-11-9-15(10-12-16)23-20(25)17-7-5-6-8-18(17)22-21(23)28-13-19(24)27-14(2)3/h5-12,14H,4,13H2,1-3H3
InChIKey
ZOYZIQMATPJOCR-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13004 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.137316 193.5
[M+Na]+ 421.119258 201.3
[M-H]- 397.122764 198.3
[M+NH4]+ 416.163863 203.3
[M+K]+ 437.093198 196.4
[M+H-H2O]+ 381.127300 183.6
[M+HCOO]- 443.128241 206.5
[M+CH3COO]- 457.143891 221.8
[M+Na-2H]- 419.104706 193.9
[M]+ 398.12949142 201.3
[M]- 398.13058858 201.3
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.