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]+ 215.11789 147.5
[M+Na]+ 237.09983 156.4
[M-H]- 213.10333 152.1
[M+NH4]+ 232.14443 165.4
[M+K]+ 253.07377 153.1
[M+H-H2O]+ 197.10787 139.4
[M+HCOO]- 259.10881 169.9
[M+CH3COO]- 273.12446 188.6
[M+Na-2H]- 235.08528 151.0
[M]+ 214.11006 149.0
[M]- 214.11116 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.