CID 63661

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

Structural Information

Molecular Formula
C20H20Br2N2O2S
SMILES
CCC(C)SCC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=CC=CC=C3OC
InChI
InChI=1S/C20H20Br2N2O2S/c1-4-12(2)27-11-18-23-19-14(9-13(21)10-15(19)22)20(25)24(18)16-7-5-6-8-17(16)26-3/h5-10,12H,4,11H2,1-3H3
InChIKey
ZKLJMVXLQGTNBU-UHFFFAOYSA-N
Compound name
6,8-dibromo-2-(butan-2-ylsulfanylmethyl)-3-(2-methoxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.9612 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.96848 170.7
[M+Na]+ 532.95042 181.9
[M-H]- 508.95392 178.7
[M+NH4]+ 527.99502 183.0
[M+K]+ 548.92436 165.8
[M+H-H2O]+ 492.95846 177.8
[M+HCOO]- 554.95940 179.4
[M+CH3COO]- 568.97505 234.5
[M+Na-2H]- 530.93587 174.3
[M]+ 509.96065 210.0
[M]- 509.96175 210.0
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.