CID 482049

1-phenethyl-3-[4-(trifluoromethyl)thiazol-2-yl]urea

Structural Information

Molecular Formula
C13H12F3N3OS
SMILES
C1=CC=C(C=C1)CCNC(=O)NC2=NC(=CS2)C(F)(F)F
InChI
InChI=1S/C13H12F3N3OS/c14-13(15,16)10-8-21-12(18-10)19-11(20)17-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,17,18,19,20)
InChIKey
KKULPXDZVZGPSP-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0653 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07258 165.3
[M+Na]+ 338.05452 172.5
[M-H]- 314.05802 167.0
[M+NH4]+ 333.09912 180.2
[M+K]+ 354.02846 167.5
[M+H-H2O]+ 298.06256 155.0
[M+HCOO]- 360.06350 181.2
[M+CH3COO]- 374.07915 204.7
[M+Na-2H]- 336.03997 167.1
[M]+ 315.06475 162.9
[M]- 315.06585 162.9
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

No patent data available for this compound.