CID 11608982

Ethyl 2-[4-(benzylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₃

SMILES

CCOC(=O)CN1C(=O)N(C(=N1)C)NCC2=CC=CC=C2

InChI

InChI=1S/C14H18N4O3/c1-3-21-13(19)10-17-14(20)18(11(2)16-17)15-9-12-7-5-4-6-8-12/h4-8,15H,3,9-10H2,1-2H3

InChIKey

LRCWGXHYXIAEOQ-UHFFFAOYSA-N

Compound name

ethyl 2-[4-(benzylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.13788 Da
Monoisotopic Mass: 1.1
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]+	291.145156	165.9
[M+Na]+	313.127098	174.3
[M-H]-	289.130604	169.3
[M+NH4]+	308.171703	179.0
[M+K]+	329.101038	171.0
[M+H-H2O]+	273.135140	156.3
[M+HCOO]-	335.136081	188.1
[M+CH3COO]-	349.151731	203.3
[M+Na-2H]-	311.112546	168.6
[M]+	290.13733142	169.9
[M]-	290.13842858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.