CID 575563

5-phenyl-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula

C₁₀H₈N₂O

SMILES

C1=CC=C(C=C1)C2=NNC(=C2)C=O

InChI

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

InChIKey

AWABRMSZZMDOEI-UHFFFAOYSA-N

Compound name

3-phenyl-1H-pyrazole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 172.06366 Da
Monoisotopic Mass: 1.7
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]+	173.07094	134.3
[M+Na]+	195.05288	143.5
[M-H]-	171.05638	137.4
[M+NH4]+	190.09748	152.9
[M+K]+	211.02682	139.5
[M+H-H2O]+	155.06092	126.7
[M+HCOO]-	217.06186	157.2
[M+CH3COO]-	231.07751	147.7
[M+Na-2H]-	193.03833	140.8
[M]+	172.06311	133.1
[M]-	172.06421	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe