CID 112756426

1-(3-methoxypropyl)-1h-pyrazole-5-carbaldehyde

Structural Information

Molecular Formula

C₈H₁₂N₂O₂

SMILES

COCCCN1C(=CC=N1)C=O

InChI

InChI=1S/C8H12N2O2/c1-12-6-2-5-10-8(7-11)3-4-9-10/h3-4,7H,2,5-6H2,1H3

InChIKey

MWHISNHTBZWDRM-UHFFFAOYSA-N

Compound name

2-(3-methoxypropyl)pyrazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 168.08987 Da
Monoisotopic Mass: 0.2
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]+	169.097146	134.5
[M+Na]+	191.079088	143.4
[M-H]-	167.082594	135.5
[M+NH4]+	186.123693	154.3
[M+K]+	207.053028	142.3
[M+H-H2O]+	151.087130	127.4
[M+HCOO]-	213.088071	158.2
[M+CH3COO]-	227.103721	178.1
[M+Na-2H]-	189.064536	140.1
[M]+	168.08932142	138.3
[M]-	168.09041858	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe