CID 20824803

217437-44-0

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₃

SMILES

CC1=CC(=NN1C(=O)NCCOC(=O)C(=C)C)C

InChI

InChI=1S/C12H17N3O3/c1-8(2)11(16)18-6-5-13-12(17)15-10(4)7-9(3)14-15/h7H,1,5-6H2,2-4H3,(H,13,17)

InChIKey

VBYHQOZQQATUHH-UHFFFAOYSA-N

Compound name

2-[(3,5-dimethylpyrazole-1-carbonyl)amino]ethyl 2-methylprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 266
Patents: 251.127 Da
Monoisotopic Mass: 1.6
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]+	252.134276	158.4
[M+Na]+	274.116218	165.5
[M-H]-	250.119724	159.7
[M+NH4]+	269.160823	174.6
[M+K]+	290.090158	164.1
[M+H-H2O]+	234.124260	150.9
[M+HCOO]-	296.125201	179.5
[M+CH3COO]-	310.140851	197.1
[M+Na-2H]-	272.101666	158.2
[M]+	251.12645142	161.2
[M]-	251.12754858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe