CID 1887601

477313-83-0

Structural Information

Molecular Formula
C21H13BrClFN2OS
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=C(C=CC=C3Cl)F)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H13BrClFN2OS/c22-13-8-10-14(11-9-13)26-20(27)15-4-1-2-7-19(15)25-21(26)28-12-16-17(23)5-3-6-18(16)24/h1-11H,12H2
InChIKey
KBSABTQNQBABBF-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.96045 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.96773 189.0
[M+Na]+ 496.94967 198.4
[M+NH4]+ 491.99427 194.3
[M+K]+ 512.92361 192.4
[M-H]- 472.95317 193.2
[M+Na-2H]- 494.93512 196.2
[M]+ 473.95990 191.5
[M]- 473.96100 191.5
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.