CID 12150601

141721-97-3

Structural Information

Molecular Formula

C₇H₉N₃O₄

SMILES

CC(C)C1=C(C(=NN1)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C7H9N3O4/c1-3(2)4-6(10(13)14)5(7(11)12)9-8-4/h3H,1-2H3,(H,8,9)(H,11,12)

InChIKey

KASVWBYINCPZIG-UHFFFAOYSA-N

Compound name

4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 199.05931 Da
Monoisotopic Mass: 1.1
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]+	200.066586	138.7
[M+Na]+	222.048528	146.1
[M-H]-	198.052034	137.9
[M+NH4]+	217.093133	154.9
[M+K]+	238.022468	140.5
[M+H-H2O]+	182.056570	137.0
[M+HCOO]-	244.057511	158.9
[M+CH3COO]-	258.073161	173.5
[M+Na-2H]-	220.033976	142.8
[M]+	199.05876142	135.9
[M]-	199.05985858	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe