CID 3018827

79392-37-3

Structural Information

Molecular Formula

C₁₃H₁₃N₃O₂

SMILES

CC1=NN(C(=O)C1)C2=CC=C(C=C2)NC(=O)C=C

InChI

InChI=1S/C13H13N3O2/c1-3-12(17)14-10-4-6-11(7-5-10)16-13(18)8-9(2)15-16/h3-7H,1,8H2,2H3,(H,14,17)

InChIKey

MTPRPDLAMYHMGE-UHFFFAOYSA-N

Compound name

N-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]prop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 243.10077 Da
Monoisotopic Mass: 1.0
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]+	244.108046	154.3
[M+Na]+	266.089988	162.7
[M-H]-	242.093494	158.9
[M+NH4]+	261.134593	170.6
[M+K]+	282.063928	158.8
[M+H-H2O]+	226.098030	146.0
[M+HCOO]-	288.098971	176.8
[M+CH3COO]-	302.114621	194.8
[M+Na-2H]-	264.075436	156.5
[M]+	243.10022142	153.9
[M]-	243.10131858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe