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]+ 399.13732 193.5
[M+Na]+ 421.11926 201.3
[M-H]- 397.12276 198.3
[M+NH4]+ 416.16386 203.3
[M+K]+ 437.09320 196.4
[M+H-H2O]+ 381.12730 183.6
[M+HCOO]- 443.12824 206.5
[M+CH3COO]- 457.14389 221.8
[M+Na-2H]- 419.10471 193.9
[M]+ 398.12949 201.3
[M]- 398.13059 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.