CID 1544135

477313-81-8

Structural Information

Molecular Formula
C20H20BrN3O2S
SMILES
CCN(CC)C(=O)CSC1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H20BrN3O2S/c1-3-23(4-2)18(25)13-27-20-22-17-8-6-5-7-16(17)19(26)24(20)15-11-9-14(21)10-12-15/h5-12H,3-4,13H2,1-2H3
InChIKey
PLXNTNZWEMAWCQ-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.04596 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.05324 185.8
[M+Na]+ 468.03518 196.7
[M-H]- 444.03868 194.4
[M+NH4]+ 463.07978 198.5
[M+K]+ 484.00912 183.7
[M+H-H2O]+ 428.04322 182.8
[M+HCOO]- 490.04416 199.4
[M+CH3COO]- 504.05981 229.1
[M+Na-2H]- 466.02063 189.5
[M]+ 445.04541 209.9
[M]- 445.04651 209.9
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.