CID 683555

32407-65-1

Structural Information

Molecular Formula

C₆H₇N₃O₃

SMILES

CC(=O)CN1C=C(C=N1)[N+](=O)[O-]

InChI

InChI=1S/C6H7N3O3/c1-5(10)3-8-4-6(2-7-8)9(11)12/h2,4H,3H2,1H3

InChIKey

PKQRYSOYVRXKOH-UHFFFAOYSA-N

Compound name

1-(4-nitropyrazol-1-yl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
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	131.8
[M+Na]+	192.03796	140.0
[M-H]-	168.04146	133.4
[M+NH4]+	187.08256	150.5
[M+K]+	208.01190	135.5
[M+H-H2O]+	152.04600	129.5
[M+HCOO]-	214.04694	156.1
[M+CH3COO]-	228.06259	171.9
[M+Na-2H]-	190.02341	138.9
[M]+	169.04819	131.3
[M]-	169.04929	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe