CID 1981510

578758-35-7

Structural Information

Molecular Formula
C21H21N3O4S
SMILES
CCOC(=O)CNC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)C
InChI
InChI=1S/C21H21N3O4S/c1-3-28-19(26)12-22-18(25)13-29-21-23-17-7-5-4-6-16(17)20(27)24(21)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,22,25)
InChIKey
HJHMXJSQZNPPLA-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.12527 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.13255 195.5
[M+Na]+ 434.11449 208.6
[M+NH4]+ 429.15909 201.0
[M+K]+ 450.08843 199.9
[M-H]- 410.11799 198.4
[M+Na-2H]- 432.09994 201.6
[M]+ 411.12472 198.5
[M]- 411.12582 198.5
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.