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]+ 474.967726 190.2
[M+Na]+ 496.949668 205.4
[M-H]- 472.953174 199.8
[M+NH4]+ 491.994273 202.7
[M+K]+ 512.923608 189.4
[M+H-H2O]+ 456.957710 187.3
[M+HCOO]- 518.958651 198.7
[M+CH3COO]- 532.974301 202.2
[M+Na-2H]- 494.935116 194.0
[M]+ 473.95990142 213.5
[M]- 473.96099858 213.5
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.