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 196.3
[M+Na]+ 434.11449 203.5
[M-H]- 410.11799 201.0
[M+NH4]+ 429.15909 205.1
[M+K]+ 450.08843 198.0
[M+H-H2O]+ 394.12253 186.3
[M+HCOO]- 456.12347 210.5
[M+CH3COO]- 470.13912 225.7
[M+Na-2H]- 432.09994 197.7
[M]+ 411.12472 202.6
[M]- 411.12582 202.6
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.