CID 3675546

477313-87-4

Structural Information

Molecular Formula
C22H15Br2N3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=CC=CC=C3Br)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H15Br2N3O2S/c23-14-9-11-15(12-10-14)27-21(29)16-5-1-3-7-18(16)26-22(27)30-13-20(28)25-19-8-4-2-6-17(19)24/h1-12H,13H2,(H,25,28)
InChIKey
DOUSKMBRSGUDPI-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.9252 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.93248 177.8
[M+Na]+ 565.91442 187.4
[M-H]- 541.91792 187.6
[M+NH4]+ 560.95902 187.8
[M+K]+ 581.88836 171.2
[M+H-H2O]+ 525.92246 184.1
[M+HCOO]- 587.92340 187.7
[M+CH3COO]- 601.93905 188.6
[M+Na-2H]- 563.89987 183.5
[M]+ 542.92465 213.9
[M]- 542.92575 213.9
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.