CID 63964

4(3h)-quinazolinone, 6,8-dibromo-3-(2-chlorophenyl)-2-(((1,1-dimethylethyl)thio)methyl)-

Structural Information

Molecular Formula
C19H17Br2ClN2OS
SMILES
CC(C)(C)SCC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=CC=CC=C3Cl
InChI
InChI=1S/C19H17Br2ClN2OS/c1-19(2,3)26-10-16-23-17-12(8-11(20)9-13(17)21)18(25)24(16)15-7-5-4-6-14(15)22/h4-9H,10H2,1-3H3
InChIKey
FWINJUSFKLWLMK-UHFFFAOYSA-N
Compound name
6,8-dibromo-2-(tert-butylsulfanylmethyl)-3-(2-chlorophenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.9117 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.91898 172.5
[M+Na]+ 536.90092 186.1
[M-H]- 512.90442 181.1
[M+NH4]+ 531.94552 186.0
[M+K]+ 552.87486 168.3
[M+H-H2O]+ 496.90896 180.8
[M+HCOO]- 558.90990 177.4
[M+CH3COO]- 572.92555 184.9
[M+Na-2H]- 534.88637 177.6
[M]+ 513.91115 212.2
[M]- 513.91225 212.2
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.