CID 1887440

83671-79-8

Structural Information

Molecular Formula
C22H17BrN2OS
SMILES
CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2SCC4=CC=C(C=C4)Br
InChI
InChI=1S/C22H17BrN2OS/c1-15-6-12-18(13-7-15)25-21(26)19-4-2-3-5-20(19)24-22(25)27-14-16-8-10-17(23)11-9-16/h2-13H,14H2,1H3
InChIKey
DZMVIKWKHPEJJE-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.0245 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.03178 186.5
[M+Na]+ 459.01372 199.7
[M-H]- 435.01722 197.2
[M+NH4]+ 454.05832 199.3
[M+K]+ 474.98766 185.1
[M+H-H2O]+ 419.02176 183.9
[M+HCOO]- 481.02270 200.2
[M+CH3COO]- 495.03835 198.7
[M+Na-2H]- 456.99917 191.4
[M]+ 436.02395 208.5
[M]- 436.02505 208.5
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.