CID 3065717

108659-81-0

Structural Information

Molecular Formula
C22H13Br2ClN2O5S
SMILES
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)CC2=NC3=C(C=C(C=C3Br)Br)C(=O)N2C4=CC=CC=C4Cl
InChI
InChI=1S/C22H13Br2ClN2O5S/c23-12-9-14-20(15(24)10-12)26-19(27(21(14)28)17-7-3-2-6-16(17)25)11-33(31,32)18-8-4-1-5-13(18)22(29)30/h1-10H,11H2,(H,29,30)
InChIKey
DMXSOERDTXQOMZ-UHFFFAOYSA-N
Compound name
2-[[6,8-dibromo-3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylsulfonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

609.86005 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.86733 184.4
[M+Na]+ 632.84927 182.1
[M+NH4]+ 627.89387 184.9
[M+K]+ 648.82321 187.0
[M-H]- 608.85277 186.2
[M+Na-2H]- 630.83472 187.2
[M]+ 609.85950 184.1
[M]- 609.86060 184.1
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.