CID 1993025

586984-78-3

Structural Information

Molecular Formula
C20H18BrN3O4S
SMILES
CCOC(=O)CNC(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H18BrN3O4S/c1-2-28-18(26)11-22-17(25)12-29-20-23-16-6-4-3-5-15(16)19(27)24(20)14-9-7-13(21)8-10-14/h3-10H,2,11-12H2,1H3,(H,22,25)
InChIKey
DEYCDPUQDNQQIC-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.02014 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.02742 189.7
[M+Na]+ 498.00936 199.6
[M-H]- 474.01286 196.8
[M+NH4]+ 493.05396 200.1
[M+K]+ 513.98330 186.7
[M+H-H2O]+ 458.01740 186.6
[M+HCOO]- 520.01834 202.3
[M+CH3COO]- 534.03399 229.7
[M+Na-2H]- 495.99481 193.5
[M]+ 475.01959 213.9
[M]- 475.02069 213.9
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.