CID 63317

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

Structural Information

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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.90883 178.1
[M+Na]+ 568.89077 191.4
[M-H]- 544.89427 186.8
[M+NH4]+ 563.93537 190.2
[M+K]+ 584.86471 174.4
[M+H-H2O]+ 528.89881 186.3
[M+HCOO]- 590.89975 182.2
[M+CH3COO]- 604.91540 235.1
[M+Na-2H]- 566.87622 184.2
[M]+ 545.90100 218.2
[M]- 545.90210 218.2
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.