CID 63965

4(3h)-quinazolinone, 6,8-dibromo-3-(2-chlorophenyl)-2-((propylsulfonyl)methyl)-

Structural Information

Molecular Formula
C18H15Br2ClN2O3S
SMILES
CCCS(=O)(=O)CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1C3=CC=CC=C3Cl
InChI
InChI=1S/C18H15Br2ClN2O3S/c1-2-7-27(25,26)10-16-22-17-12(8-11(19)9-13(17)20)18(24)23(16)15-6-4-3-5-14(15)21/h3-6,8-9H,2,7,10H2,1H3
InChIKey
DIIQKGAOQNKMOS-UHFFFAOYSA-N
Compound name
6,8-dibromo-3-(2-chlorophenyl)-2-(propylsulfonylmethyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.88586 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.89314 170.8
[M+Na]+ 554.87508 184.3
[M-H]- 530.87858 179.4
[M+NH4]+ 549.91968 183.2
[M+K]+ 570.84902 166.9
[M+H-H2O]+ 514.88312 178.9
[M+HCOO]- 576.88406 176.4
[M+CH3COO]- 590.89971 233.0
[M+Na-2H]- 552.86053 176.7
[M]+ 531.88531 211.2
[M]- 531.88641 211.2
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.