CID 63966

6,8-dibromo-3-(2-chlorophenyl)-2-(((1-methylpropyl)sulfonyl)methyl)-4(3h)-quinazolinone

Structural Information

Molecular Formula
C19H17Br2ClN2O3S
SMILES
CCC(C)S(=O)(=O)CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=CC=CC=C3Cl
InChI
InChI=1S/C19H17Br2ClN2O3S/c1-3-11(2)28(26,27)10-17-23-18-13(8-12(20)9-14(18)21)19(25)24(17)16-7-5-4-6-15(16)22/h4-9,11H,3,10H2,1-2H3
InChIKey
VWQOWNWLRNHUSB-UHFFFAOYSA-N
Compound name
6,8-dibromo-2-(butan-2-ylsulfonylmethyl)-3-(2-chlorophenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.90155 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.90883 174.3
[M+Na]+ 568.89077 187.1
[M-H]- 544.89427 182.8
[M+NH4]+ 563.93537 186.2
[M+K]+ 584.86471 170.0
[M+H-H2O]+ 528.89881 182.3
[M+HCOO]- 590.89975 178.8
[M+CH3COO]- 604.91540 235.8
[M+Na-2H]- 566.87622 179.1
[M]+ 545.90100 214.5
[M]- 545.90210 214.5
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.