CID 63182

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

Structural Information

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

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.91898 168.5
[M+Na]+ 536.90092 181.5
[M-H]- 512.90442 176.9
[M+NH4]+ 531.94552 181.8
[M+K]+ 552.87486 163.8
[M+H-H2O]+ 496.90896 176.7
[M+HCOO]- 558.90990 173.9
[M+CH3COO]- 572.92555 180.9
[M+Na-2H]- 534.88637 172.4
[M]+ 513.91115 208.3
[M]- 513.91225 208.3
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.