CID 3065700

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

Structural Information

Molecular Formula
C23H16Br2N2O4S
SMILES
COC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3Br)Br)CSC4=CC=CC=C4C(=O)O
InChI
InChI=1S/C23H16Br2N2O4S/c1-31-18-8-4-3-7-17(18)27-20(12-32-19-9-5-2-6-14(19)23(29)30)26-21-15(22(27)28)10-13(24)11-16(21)25/h2-11H,12H2,1H3,(H,29,30)
InChIKey
NDJQQHAZZFDEBK-UHFFFAOYSA-N
Compound name
2-[[6,8-dibromo-3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.91974 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.92702 183.1
[M+Na]+ 596.90896 193.0
[M-H]- 572.91246 192.3
[M+NH4]+ 591.95356 191.9
[M+K]+ 612.88290 177.8
[M+H-H2O]+ 556.91700 189.6
[M+HCOO]- 618.91794 190.9
[M+CH3COO]- 632.93359 193.5
[M+Na-2H]- 594.89441 186.6
[M]+ 573.91919 221.2
[M]- 573.92029 221.2
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.