CID 3003616

Chembl4074597

Structural Information

Molecular Formula
C20H21N3O3S2
SMILES
CC1=C(SC(=N1)N(C)C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)S(=O)(=O)NC
InChI
InChI=1S/C20H21N3O3S2/c1-14-19(28(25,26)21-2)27-20(22-14)23(3)18(24)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,21H,13H2,1-3H3
InChIKey
HWKUDWWCPNCBAK-UHFFFAOYSA-N
Compound name
N-methyl-N-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-2-(4-phenylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

415.10245 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10973 198.0
[M+Na]+ 438.09167 205.1
[M-H]- 414.09517 207.8
[M+NH4]+ 433.13627 209.4
[M+K]+ 454.06561 199.4
[M+H-H2O]+ 398.09971 189.5
[M+HCOO]- 460.10065 211.7
[M+CH3COO]- 474.11630 227.0
[M+Na-2H]- 436.07712 198.0
[M]+ 415.10190 203.0
[M]- 415.10300 203.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe