CID 5101057

Dtxsid501114297

Structural Information

Molecular Formula
C20H22BrN3O5S2
SMILES
CN(C)S(=O)(=O)C1=CC=C(C=C1)C2=C(OC(=N2)CBr)C3=CC=C(C=C3)S(=O)(=O)N(C)C
InChI
InChI=1S/C20H22BrN3O5S2/c1-23(2)30(25,26)16-9-5-14(6-10-16)19-20(29-18(13-21)22-19)15-7-11-17(12-8-15)31(27,28)24(3)4/h5-12H,13H2,1-4H3
InChIKey
OPUSKFABNFEYPB-UHFFFAOYSA-N
Compound name
4-[2-(bromomethyl)-5-[4-(dimethylsulfamoyl)phenyl]-1,3-oxazol-4-yl]-N,N-dimethylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.01843 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.02571 198.9
[M+Na]+ 550.00765 209.7
[M-H]- 526.01115 213.0
[M+NH4]+ 545.05225 209.5
[M+K]+ 565.98159 199.4
[M+H-H2O]+ 510.01569 196.9
[M+HCOO]- 572.01663 210.7
[M+CH3COO]- 586.03228 241.4
[M+Na-2H]- 547.99310 203.7
[M]+ 527.01788 225.5
[M]- 527.01898 225.5
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.