CID 19619402

1-(1-methyl-4-nitro-1h-pyrazol-5-yl)ethanone

Structural Information

Molecular Formula

C₆H₇N₃O₃

SMILES

CC(=O)C1=C(C=NN1C)[N+](=O)[O-]

InChI

InChI=1S/C6H7N3O3/c1-4(10)6-5(9(11)12)3-7-8(6)2/h3H,1-2H3

InChIKey

IEPWZWOJPQMRHI-UHFFFAOYSA-N

Compound name

1-(2-methyl-4-nitropyrazol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 169.04874 Da
Monoisotopic Mass: 0.1
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]+	170.05602	131.6
[M+Na]+	192.03796	143.1
[M+NH4]+	187.08256	138.1
[M+K]+	208.01190	143.7
[M-H]-	168.04146	132.0
[M+Na-2H]-	190.02341	135.7
[M]+	169.04819	132.9
[M]-	169.04929	132.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe