CID 56604619

1340372-11-3

Structural Information

Molecular Formula

C₉H₁₂N₂O₃

SMILES

C1COCCC1N2C=C(C=N2)C(=O)O

InChI

InChI=1S/C9H12N2O3/c12-9(13)7-5-10-11(6-7)8-1-3-14-4-2-8/h5-6,8H,1-4H2,(H,12,13)

InChIKey

OTFVSCLQHTZDFX-UHFFFAOYSA-N

Compound name

1-(oxan-4-yl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 196.0848 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]+	197.09208	142.2
[M+Na]+	219.07402	152.3
[M+NH4]+	214.11862	148.9
[M+K]+	235.04796	150.3
[M-H]-	195.07752	144.0
[M+Na-2H]-	217.05947	146.4
[M]+	196.08425	143.8
[M]-	196.08535	143.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe