CID 63183

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

Structural Information

Molecular Formula
C20H20Br2N2O4S
SMILES
CC(C)(C)S(=O)(=O)CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=CC=CC=C3OC
InChI
InChI=1S/C20H20Br2N2O4S/c1-20(2,3)29(26,27)11-17-23-18-13(9-12(21)10-14(18)22)19(25)24(17)15-7-5-6-8-16(15)28-4/h5-10H,11H2,1-4H3
InChIKey
DFAAEXFLALXFNL-UHFFFAOYSA-N
Compound name
6,8-dibromo-2-(tert-butylsulfonylmethyl)-3-(2-methoxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.95105 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.95833 179.6
[M+Na]+ 564.94027 191.1
[M-H]- 540.94377 187.8
[M+NH4]+ 559.98487 190.6
[M+K]+ 580.91421 175.7
[M+H-H2O]+ 524.94831 186.8
[M+HCOO]- 586.94925 186.9
[M+CH3COO]- 600.96490 236.3
[M+Na-2H]- 562.92572 185.6
[M]+ 541.95050 219.2
[M]- 541.95160 219.2
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.