CID 491973

Bay 38-9489

Structural Information

Molecular Formula
C17H22ClN5O4S2
SMILES
CN(C)S(=O)(=O)C1=C(N=C(S1)N(C)C(=O)NC2=CC=C(C=C2)N3CCOCC3)Cl
InChI
InChI=1S/C17H22ClN5O4S2/c1-21(2)29(25,26)15-14(18)20-17(28-15)22(3)16(24)19-12-4-6-13(7-5-12)23-8-10-27-11-9-23/h4-7H,8-11H2,1-3H3,(H,19,24)
InChIKey
ZHUSYZGGEMQUHH-UHFFFAOYSA-N
Compound name
1-[4-chloro-5-(dimethylsulfamoyl)-1,3-thiazol-2-yl]-1-methyl-3-(4-morpholin-4-ylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

459.08017 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.08745 203.2
[M+Na]+ 482.06939 208.1
[M-H]- 458.07289 213.1
[M+NH4]+ 477.11399 211.2
[M+K]+ 498.04333 205.4
[M+H-H2O]+ 442.07743 195.4
[M+HCOO]- 504.07837 209.0
[M+CH3COO]- 518.09402 235.5
[M+Na-2H]- 480.05484 203.3
[M]+ 459.07962 208.0
[M]- 459.08072 208.0
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