CID 3065702

Benzoic acid, 2-(((6,8-dibromo-3-(2-chlorophenyl)-3,4-dihydro-4-oxo-2-quinazolinyl)methyl)thio)-

Structural Information

Molecular Formula
C22H13Br2ClN2O3S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=NC3=C(C=C(C=C3Br)Br)C(=O)N2C4=CC=CC=C4Cl
InChI
InChI=1S/C22H13Br2ClN2O3S/c23-12-9-14-20(15(24)10-12)26-19(11-31-18-8-4-1-5-13(18)22(29)30)27(21(14)28)17-7-3-2-6-16(17)25/h1-10H,11H2,(H,29,30)
InChIKey
DMWKCILBKSYFDN-UHFFFAOYSA-N
Compound name
2-[[6,8-dibromo-3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.87024 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.87752 180.6
[M+Na]+ 600.85946 192.4
[M-H]- 576.86296 190.2
[M+NH4]+ 595.90406 190.5
[M+K]+ 616.83340 175.7
[M+H-H2O]+ 560.86750 188.2
[M+HCOO]- 622.86844 185.3
[M+CH3COO]- 636.88409 191.7
[M+Na-2H]- 598.84491 184.4
[M]+ 577.86969 219.4
[M]- 577.87079 219.4
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.