CID 482080

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenethyl-urea

Structural Information

Molecular Formula
C16H14FN3OS
SMILES
C1=CC=C(C=C1)CCNC(=O)NC2=NC3=C(S2)C=C(C=C3)F
InChI
InChI=1S/C16H14FN3OS/c17-12-6-7-13-14(10-12)22-16(19-13)20-15(21)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,18,19,20,21)
InChIKey
SAGODFNDJKGCLZ-UHFFFAOYSA-N
Compound name
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-(2-phenylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.08417 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09145 167.5
[M+Na]+ 338.07339 176.4
[M-H]- 314.07689 173.2
[M+NH4]+ 333.11799 183.7
[M+K]+ 354.04733 170.3
[M+H-H2O]+ 298.08143 158.7
[M+HCOO]- 360.08237 187.4
[M+CH3COO]- 374.09802 179.0
[M+Na-2H]- 336.05884 171.6
[M]+ 315.08362 169.8
[M]- 315.08472 169.8
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.