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: 5
Patents: 251.08253 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe