CID 3087747

Brn 4193941

Structural Information

Molecular Formula
C12H14ClN3O
SMILES
CCN1C(=NN(C1=O)CC)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H14ClN3O/c1-3-15-11(14-16(4-2)12(15)17)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3
InChIKey
GLXNKHITAMTKMO-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-2,4-diethyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

251.08253 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08981 154.4
[M+Na]+ 274.07175 166.5
[M-H]- 250.07525 157.9
[M+NH4]+ 269.11635 170.9
[M+K]+ 290.04569 160.9
[M+H-H2O]+ 234.07979 146.0
[M+HCOO]- 296.08073 171.8
[M+CH3COO]- 310.09638 193.7
[M+Na-2H]- 272.05720 157.3
[M]+ 251.08198 159.1
[M]- 251.08308 159.1
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.