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 189.5
[M+Na]+ 475.00862 202.3
[M-H]- 451.01212 200.1
[M+NH4]+ 470.05322 201.5
[M+K]+ 490.98256 188.4
[M+H-H2O]+ 435.01666 186.6
[M+HCOO]- 497.01760 203.2
[M+CH3COO]- 511.03325 201.4
[M+Na-2H]- 472.99407 194.5
[M]+ 452.01885 212.7
[M]- 452.01995 212.7
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.