CID 62489162

4-[3-(propan-2-yl)-1h-pyrazol-1-yl]benzaldehyde

Structural Information

Molecular Formula
C13H14N2O
SMILES
CC(C)C1=NN(C=C1)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C13H14N2O/c1-10(2)13-7-8-15(14-13)12-5-3-11(9-16)4-6-12/h3-10H,1-2H3
InChIKey
KNNGMTYDZDERFE-UHFFFAOYSA-N
Compound name
4-(3-propan-2-ylpyrazol-1-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.11061 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.117886 147.5
[M+Na]+ 237.099828 156.4
[M-H]- 213.103334 152.1
[M+NH4]+ 232.144433 165.4
[M+K]+ 253.073768 153.1
[M+H-H2O]+ 197.107870 139.4
[M+HCOO]- 259.108811 169.9
[M+CH3COO]- 273.124461 188.6
[M+Na-2H]- 235.085276 151.0
[M]+ 214.11006142 149.0
[M]- 214.11115858 149.0
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.