CID 3857299

763138-92-7

Structural Information

Molecular Formula
C21H14BrClN2OS
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=CC(=CC=C3)Cl)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H14BrClN2OS/c22-15-8-10-17(11-9-15)25-20(26)18-6-1-2-7-19(18)24-21(25)27-13-14-4-3-5-16(23)12-14/h1-12H,13H2
InChIKey
CRLHDIRCAZNOLH-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[(3-chlorophenyl)methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.96988 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.97716 186.1
[M+Na]+ 478.95910 200.6
[M-H]- 454.96260 196.8
[M+NH4]+ 474.00370 199.1
[M+K]+ 494.93304 185.0
[M+H-H2O]+ 438.96714 184.1
[M+HCOO]- 500.96808 195.7
[M+CH3COO]- 514.98373 198.5
[M+Na-2H]- 476.94455 191.3
[M]+ 455.96933 209.9
[M]- 455.97043 209.9
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.