CID 63962

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

Structural Information

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

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.96848 174.2
[M+Na]+ 532.95042 186.1
[M-H]- 508.95392 182.5
[M+NH4]+ 527.99502 186.8
[M+K]+ 548.92436 169.9
[M+H-H2O]+ 492.95846 181.6
[M+HCOO]- 554.95940 182.5
[M+CH3COO]- 568.97505 233.7
[M+Na-2H]- 530.93587 179.1
[M]+ 509.96065 213.6
[M]- 509.96175 213.6
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.