CID 11567780

Chembl371213

Structural Information

Molecular Formula
C20H20N4O4S
SMILES
CNS(=O)(=O)C1=CC=C(C=C1)NC(=O)NC2=C(C=CC=N2)OCC3=CC=CC=C3
InChI
InChI=1S/C20H20N4O4S/c1-21-29(26,27)17-11-9-16(10-12-17)23-20(25)24-19-18(8-5-13-22-19)28-14-15-6-3-2-4-7-15/h2-13,21H,14H2,1H3,(H2,22,23,24,25)
InChIKey
BYVFQVHOGRSALB-UHFFFAOYSA-N
Compound name
1-[4-(methylsulfamoyl)phenyl]-3-(3-phenylmethoxypyridin-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.1205 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.12778 193.4
[M+Na]+ 435.10972 198.1
[M-H]- 411.11322 201.4
[M+NH4]+ 430.15432 201.1
[M+K]+ 451.08366 192.9
[M+H-H2O]+ 395.11776 182.8
[M+HCOO]- 457.11870 212.3
[M+CH3COO]- 471.13435 226.0
[M+Na-2H]- 433.09517 199.4
[M]+ 412.11995 195.2
[M]- 412.12105 195.2
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

No patent data available for this compound.