CID 3065715

108659-76-3

Structural Information

Molecular Formula
C23H16Br2N2O6S
SMILES
COC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3Br)Br)CS(=O)(=O)C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C23H16Br2N2O6S/c1-33-18-8-4-3-7-17(18)27-20(26-21-15(22(27)28)10-13(24)11-16(21)25)12-34(31,32)19-9-5-2-6-14(19)23(29)30/h2-11H,12H2,1H3,(H,29,30)
InChIKey
PSKUUPPTRUGZJE-UHFFFAOYSA-N
Compound name
2-[[6,8-dibromo-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]methylsulfonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.9096 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.91688 187.8
[M+Na]+ 628.89882 197.3
[M-H]- 604.90232 197.0
[M+NH4]+ 623.94342 195.1
[M+K]+ 644.87276 183.1
[M+H-H2O]+ 588.90686 194.1
[M+HCOO]- 650.90780 194.7
[M+CH3COO]- 664.92345 243.1
[M+Na-2H]- 626.88427 192.5
[M]+ 605.90905 226.3
[M]- 605.91015 226.3
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.