CID 63316

4(3h)-quinazolinone, 6,8-dibromo-3-(2-methoxyphenyl)-2-((propylsulfonyl)methyl)-

Structural Information

Molecular Formula
C19H18Br2N2O4S
SMILES
CCCS(=O)(=O)CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=CC=CC=C3OC
InChI
InChI=1S/C19H18Br2N2O4S/c1-3-8-28(25,26)11-17-22-18-13(9-12(20)10-14(18)21)19(24)23(17)15-6-4-5-7-16(15)27-2/h4-7,9-10H,3,8,11H2,1-2H3
InChIKey
TWHIXWVZZIJWHF-UHFFFAOYSA-N
Compound name
6,8-dibromo-3-(2-methoxyphenyl)-2-(propylsulfonylmethyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.9354 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.94268 172.3
[M+Na]+ 550.92462 184.0
[M-H]- 526.92812 180.5
[M+NH4]+ 545.96922 183.8
[M+K]+ 566.89856 168.3
[M+H-H2O]+ 510.93266 179.4
[M+HCOO]- 572.93360 181.2
[M+CH3COO]- 586.94925 234.3
[M+Na-2H]- 548.91007 178.1
[M]+ 527.93485 212.3
[M]- 527.93595 212.3
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.