CID 491975

Chembl5206307

Structural Information

Molecular Formula
C19H20N4O3S2
SMILES
CC1=C(SC(=N1)N(C)C(=O)NC2=CC=C(C=C2)C3=CC=CC=C3)S(=O)(=O)NC
InChI
InChI=1S/C19H20N4O3S2/c1-13-17(28(25,26)20-2)27-19(21-13)23(3)18(24)22-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12,20H,1-3H3,(H,22,24)
InChIKey
SZMOVXDMSAZOCW-UHFFFAOYSA-N
Compound name
1-methyl-1-[4-methyl-5-(methylsulfamoyl)-1,3-thiazol-2-yl]-3-(4-phenylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

416.0977 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10498 196.7
[M+Na]+ 439.08692 203.3
[M-H]- 415.09042 206.5
[M+NH4]+ 434.13152 207.7
[M+K]+ 455.06086 197.7
[M+H-H2O]+ 399.09496 188.0
[M+HCOO]- 461.09590 211.5
[M+CH3COO]- 475.11155 228.6
[M+Na-2H]- 437.07237 198.2
[M]+ 416.09715 200.5
[M]- 416.09825 200.5
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