CID 504047

1-(3,5-diethyl-1,2,4-triazol-4-yl)-3-phenyl-urea

Structural Information

Molecular Formula
C13H17N5O
SMILES
CCC1=NN=C(N1NC(=O)NC2=CC=CC=C2)CC
InChI
InChI=1S/C13H17N5O/c1-3-11-15-16-12(4-2)18(11)17-13(19)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,14,17,19)
InChIKey
AYEMXFXNLFXQFZ-UHFFFAOYSA-N
Compound name
1-(3,5-diethyl-1,2,4-triazol-4-yl)-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.1433 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.15058 160.0
[M+Na]+ 282.13252 167.1
[M-H]- 258.13602 163.2
[M+NH4]+ 277.17712 174.1
[M+K]+ 298.10646 163.5
[M+H-H2O]+ 242.14056 150.1
[M+HCOO]- 304.14150 183.1
[M+CH3COO]- 318.15715 200.0
[M+Na-2H]- 280.11797 164.6
[M]+ 259.14275 160.4
[M]- 259.14385 160.4
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.