CID 68369

Picrolonic acid

Structural Information

Molecular Formula

C₁₀H₈N₄O₅

SMILES

CC1=NN(C(=O)C1[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3

InChIKey

OVFUUSPKWADLNJ-UHFFFAOYSA-N

Compound name

5-methyl-4-nitro-2-(4-nitrophenyl)-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 11
References: 295
Patents: 264.04947 Da
Monoisotopic Mass: 1.2
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]+	265.05675	156.2
[M+Na]+	287.03869	163.2
[M-H]-	263.04219	161.4
[M+NH4]+	282.08329	169.6
[M+K]+	303.01263	152.8
[M+H-H2O]+	247.04673	157.0
[M+HCOO]-	309.04767	180.0
[M+CH3COO]-	323.06332	185.2
[M+Na-2H]-	285.02414	163.9
[M]+	264.04892	153.0
[M]-	264.05002	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe