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]+ 277.11178 161.6
[M+Na]+ 299.09372 168.4
[M-H]- 275.09722 165.9
[M+NH4]+ 294.13832 176.8
[M+K]+ 315.06766 164.0
[M+H-H2O]+ 259.10176 152.8
[M+HCOO]- 321.10270 181.0
[M+CH3COO]- 335.11835 199.6
[M+Na-2H]- 297.07917 164.1
[M]+ 276.10395 163.4
[M]- 276.10505 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.