CID 5272263

Schembl7473200

Structural Information

Molecular Formula
C18H19N5OS
SMILES
CN(CCC1=CC=CC=N1)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C18H19N5OS/c1-23(11-9-14-4-2-3-10-20-14)18(24)21-15-7-5-13(6-8-15)16-12-25-17(19)22-16/h2-8,10,12H,9,11H2,1H3,(H2,19,22)(H,21,24)
InChIKey
RRUPANWFQFWRDQ-UHFFFAOYSA-N
Compound name
3-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-1-methyl-1-(2-pyridin-2-ylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

353.13104 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.138316 181.1
[M+Na]+ 376.120258 187.1
[M-H]- 352.123764 189.5
[M+NH4]+ 371.164863 192.9
[M+K]+ 392.094198 182.0
[M+H-H2O]+ 336.128300 170.9
[M+HCOO]- 398.129241 201.1
[M+CH3COO]- 412.144891 191.0
[M+Na-2H]- 374.105706 182.5
[M]+ 353.13049142 182.2
[M]- 353.13158858 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe