CID 5180232

61885-21-0

Structural Information

Molecular Formula

C₄H₅N₃O₃

SMILES

CC1=C(C(=O)NN1)[N+](=O)[O-]

InChI

InChI=1S/C4H5N3O3/c1-2-3(7(9)10)4(8)6-5-2/h1H3,(H2,5,6,8)

InChIKey

KUWHDICGEHGNFM-UHFFFAOYSA-N

Compound name

5-methyl-4-nitro-1,2-dihydropyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 143.0331 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]+	144.04038	123.0
[M+Na]+	166.02232	132.4
[M-H]-	142.02582	122.4
[M+NH4]+	161.06692	141.7
[M+K]+	181.99626	126.0
[M+H-H2O]+	126.03036	121.7
[M+HCOO]-	188.03130	145.9
[M+CH3COO]-	202.04695	160.7
[M+Na-2H]-	164.00777	130.7
[M]+	143.03255	119.1
[M]-	143.03365	119.1

Literature stripe

literature stripe

Patent stripe

patents stripe