CID 10607288

4-(1h-pyrazol-3-yl)benzaldehyde hydrochloride

Structural Information

Molecular Formula

C₁₀H₈N₂O

SMILES

C1=CC(=CC=C1C=O)C2=CC=NN2

InChI

InChI=1S/C10H8N2O/c13-7-8-1-3-9(4-2-8)10-5-6-11-12-10/h1-7H,(H,11,12)

InChIKey

OSTFMHHFZUBNQW-UHFFFAOYSA-N

Compound name

4-(1H-pyrazol-5-yl)benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 172.06366 Da
Monoisotopic Mass: 1.3
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]+	173.070936	134.3
[M+Na]+	195.052878	143.5
[M-H]-	171.056384	137.4
[M+NH4]+	190.097483	152.9
[M+K]+	211.026818	139.5
[M+H-H2O]+	155.060920	126.7
[M+HCOO]-	217.061861	157.2
[M+CH3COO]-	231.077511	147.7
[M+Na-2H]-	193.038326	140.8
[M]+	172.06311142	133.1
[M]-	172.06420858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe