CID 1828262

488840-68-2

Structural Information

Molecular Formula
C22H17BrN2O2S
SMILES
COC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC(=CC=C4)Br
InChI
InChI=1S/C22H17BrN2O2S/c1-27-18-11-9-17(10-12-18)25-21(26)19-7-2-3-8-20(19)24-22(25)28-14-15-5-4-6-16(23)13-15/h2-13H,14H2,1H3
InChIKey
LHPSIHZZDFAZRA-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.0194 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.02668 183.4
[M+Na]+ 475.00862 192.2
[M+NH4]+ 470.05322 188.6
[M+K]+ 490.98256 187.2
[M-H]- 451.01212 188.5
[M+Na-2H]- 472.99407 191.3
[M]+ 452.01885 185.7
[M]- 452.01995 185.7
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.