CID 1886880

476484-75-0

Structural Information

Molecular Formula
C22H15BrClN3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=CC=CC=C3Br)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H15BrClN3O2S/c23-17-6-2-4-8-19(17)25-20(28)13-30-22-26-18-7-3-1-5-16(18)21(29)27(22)15-11-9-14(24)10-12-15/h1-12H,13H2,(H,25,28)
InChIKey
HSEVXLBRWJSHIO-UHFFFAOYSA-N
Compound name
N-(2-bromophenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.97568 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.98296 194.4
[M+Na]+ 521.96490 206.9
[M-H]- 497.96840 204.8
[M+NH4]+ 517.00950 205.0
[M+K]+ 537.93884 191.6
[M+H-H2O]+ 481.97294 191.8
[M+HCOO]- 543.97388 203.9
[M+CH3COO]- 557.98953 205.5
[M+Na-2H]- 519.95035 199.3
[M]+ 498.97513 218.0
[M]- 498.97623 218.0
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.