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 185.6
[M+Na]+ 632.84927 197.0
[M-H]- 608.85277 195.3
[M+NH4]+ 627.89387 194.0
[M+K]+ 648.82321 181.3
[M+H-H2O]+ 592.85731 193.0
[M+HCOO]- 654.85825 189.3
[M+CH3COO]- 668.87390 196.2
[M+Na-2H]- 630.83472 190.5
[M]+ 609.85950 224.8
[M]- 609.86060 224.8
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.