CID 491974

Schembl7670528

Structural Information

Molecular Formula
C18H25N5O4S2
SMILES
CC1=C(SC(=N1)N(C)C(=O)NC2=CC=C(C=C2)N3CCOCC3)S(=O)(=O)N(C)C
InChI
InChI=1S/C18H25N5O4S2/c1-13-16(29(25,26)21(2)3)28-18(19-13)22(4)17(24)20-14-5-7-15(8-6-14)23-9-11-27-12-10-23/h5-8H,9-12H2,1-4H3,(H,20,24)
InChIKey
ZYHVAENKGBQGJU-UHFFFAOYSA-N
Compound name
1-[5-(dimethylsulfamoyl)-4-methyl-1,3-thiazol-2-yl]-1-methyl-3-(4-morpholin-4-ylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

439.1348 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14208 201.0
[M+Na]+ 462.12402 205.0
[M-H]- 438.12752 210.5
[M+NH4]+ 457.16862 208.8
[M+K]+ 478.09796 203.2
[M+H-H2O]+ 422.13206 192.2
[M+HCOO]- 484.13300 210.9
[M+CH3COO]- 498.14865 235.1
[M+Na-2H]- 460.10947 201.0
[M]+ 439.13425 204.0
[M]- 439.13535 204.0
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