CID 6474773

Pkf050-638

Structural Information

Molecular Formula

C₁₃H₁₃ClN₄O₂

SMILES

CCOC(=O)/C=C\N1C(=NC=N1)C2=C(C=CC(=C2)Cl)N

InChI

InChI=1S/C13H13ClN4O2/c1-2-20-12(19)5-6-18-13(16-8-17-18)10-7-9(14)3-4-11(10)15/h3-8H,2,15H2,1H3/b6-5-

InChIKey

QWVNYBWNXRRADG-WAYWQWQTSA-N

Compound name

ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 90
Patents: 292.0727 Da
Monoisotopic Mass: 2.1
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]+	293.07998	165.7
[M+Na]+	315.06192	175.4
[M-H]-	291.06542	168.5
[M+NH4]+	310.10652	179.4
[M+K]+	331.03586	169.8
[M+H-H2O]+	275.06996	156.7
[M+HCOO]-	337.07090	182.7
[M+CH3COO]-	351.08655	200.5
[M+Na-2H]-	313.04737	167.2
[M]+	292.07215	168.7
[M]-	292.07325	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe