CID 482068

1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenethyl-urea

Structural Information

Molecular Formula
C13H16N4OS
SMILES
CCC1=NN=C(S1)NC(=O)NCCC2=CC=CC=C2
InChI
InChI=1S/C13H16N4OS/c1-2-11-16-17-13(19-11)15-12(18)14-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H2,14,15,17,18)
InChIKey
OICHZVLLYWUQSU-UHFFFAOYSA-N
Compound name
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-phenylethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.1045 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.111776 161.6
[M+Na]+ 299.093718 168.4
[M-H]- 275.097224 165.9
[M+NH4]+ 294.138323 176.8
[M+K]+ 315.067658 164.0
[M+H-H2O]+ 259.101760 152.8
[M+HCOO]- 321.102701 181.0
[M+CH3COO]- 335.118351 199.6
[M+Na-2H]- 297.079166 164.1
[M]+ 276.10395142 163.4
[M]- 276.10504858 163.4
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.