CID 63664

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

Structural Information

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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.95833 176.1
[M+Na]+ 564.94027 187.1
[M-H]- 540.94377 184.2
[M+NH4]+ 559.98487 187.0
[M+K]+ 580.91421 171.6
[M+H-H2O]+ 524.94831 183.2
[M+HCOO]- 586.94925 183.9
[M+CH3COO]- 600.96490 237.1
[M+Na-2H]- 562.92572 180.7
[M]+ 541.95050 215.9
[M]- 541.95160 215.9
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.