CID 46941857

956723-13-0

Structural Information

Molecular Formula
C12H12N2O
SMILES
C1=CC=C(C=C1)CCN2C(=CC=N2)C=O
InChI
InChI=1S/C12H12N2O/c15-10-12-6-8-13-14(12)9-7-11-4-2-1-3-5-11/h1-6,8,10H,7,9H2
InChIKey
GNKMLUZRQKOBEF-UHFFFAOYSA-N
Compound name
2-(2-phenylethyl)pyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

200.09496 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.102236 142.9
[M+Na]+ 223.084178 151.6
[M-H]- 199.087684 147.0
[M+NH4]+ 218.128783 161.1
[M+K]+ 239.058118 148.0
[M+H-H2O]+ 183.092220 134.5
[M+HCOO]- 245.093161 166.6
[M+CH3COO]- 259.108811 183.6
[M+Na-2H]- 221.069626 148.7
[M]+ 200.09441142 144.2
[M]- 200.09550858 144.2
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

patents stripe