CID 7172309

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

Structural Information

Molecular Formula
C10H8N2O
SMILES
C1=CC(=CC(=C1)N2C=CC=N2)C=O
InChI
InChI=1S/C10H8N2O/c13-8-9-3-1-4-10(7-9)12-6-2-5-11-12/h1-8H
InChIKey
NKFXXJOWQSOGOF-UHFFFAOYSA-N
Compound name
3-pyrazol-1-ylbenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

98
Patents

172.06366 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.07094 133.7
[M+Na]+ 195.05288 143.2
[M-H]- 171.05638 138.2
[M+NH4]+ 190.09748 153.0
[M+K]+ 211.02682 140.2
[M+H-H2O]+ 155.06092 125.7
[M+HCOO]- 217.06186 158.0
[M+CH3COO]- 231.07751 147.8
[M+Na-2H]- 193.03833 140.6
[M]+ 172.06311 134.3
[M]- 172.06421 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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