CID 18525801

876728-40-4

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

CN1C(=CC(=N1)C=O)C2=CC=CO2

InChI

InChI=1S/C9H8N2O2/c1-11-8(5-7(6-12)10-11)9-3-2-4-13-9/h2-6H,1H3

InChIKey

KKYBQGWJSPHUED-UHFFFAOYSA-N

Compound name

5-(furan-2-yl)-1-methylpyrazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 176.05858 Da
Monoisotopic Mass: 0.8
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]+	177.06586	131.9
[M+Na]+	199.04780	143.7
[M-H]-	175.05130	138.1
[M+NH4]+	194.09240	152.0
[M+K]+	215.02174	142.7
[M+H-H2O]+	159.05584	125.2
[M+HCOO]-	221.05678	158.1
[M+CH3COO]-	235.07243	177.9
[M+Na-2H]-	197.03325	137.7
[M]+	176.05803	136.9
[M]-	176.05913	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe