CID 349109

Nsc408664

Structural Information

Molecular Formula
C14H19N5O
SMILES
CCC1=NN=C(N1NC(=O)NC2=CC=C(C=C2)C)CC
InChI
InChI=1S/C14H19N5O/c1-4-12-16-17-13(5-2)19(12)18-14(20)15-11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3,(H2,15,18,20)
InChIKey
KXEBLRXCNBZCNL-UHFFFAOYSA-N
Compound name
1-(3,5-diethyl-1,2,4-triazol-4-yl)-3-(4-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.15897 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.16625 165.2
[M+Na]+ 296.14819 172.8
[M-H]- 272.15169 168.6
[M+NH4]+ 291.19279 179.0
[M+K]+ 312.12213 168.9
[M+H-H2O]+ 256.15623 155.4
[M+HCOO]- 318.15717 187.9
[M+CH3COO]- 332.17282 204.2
[M+Na-2H]- 294.13364 168.4
[M]+ 273.15842 166.3
[M]- 273.15952 166.3
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.