CID 11816414

2137539-14-9

Structural Information

Molecular Formula
C12H8N2O
SMILES
C1=CC(=CC=C1C=O)C#CC2=CNN=C2
InChI
InChI=1S/C12H8N2O/c15-9-11-4-1-10(2-5-11)3-6-12-7-13-14-8-12/h1-2,4-5,7-9H,(H,13,14)
InChIKey
FHRGFIHOJASQDS-UHFFFAOYSA-N
Compound name
4-[2-(1H-pyrazol-4-yl)ethynyl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.06366 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.07094 144.7
[M+Na]+ 219.05288 155.4
[M-H]- 195.05638 144.9
[M+NH4]+ 214.09748 159.9
[M+K]+ 235.02682 148.7
[M+H-H2O]+ 179.06092 130.2
[M+HCOO]- 241.06186 160.7
[M+CH3COO]- 255.07751 155.2
[M+Na-2H]- 217.03833 148.5
[M]+ 196.06311 137.6
[M]- 196.06421 137.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.