CID 5230052

1-isopropyl-3,5-dimethyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C9H14N2O
SMILES
CC1=C(C(=NN1C(C)C)C)C=O
InChI
InChI=1S/C9H14N2O/c1-6(2)11-8(4)9(5-12)7(3)10-11/h5-6H,1-4H3
InChIKey
IWDDILHDCQLNRB-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-propan-2-ylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

166.11061 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.117886 135.1
[M+Na]+ 189.099828 145.4
[M-H]- 165.103334 136.9
[M+NH4]+ 184.144433 155.7
[M+K]+ 205.073768 143.9
[M+H-H2O]+ 149.107870 128.9
[M+HCOO]- 211.108811 157.3
[M+CH3COO]- 225.124461 182.2
[M+Na-2H]- 187.085276 137.7
[M]+ 166.11006142 138.1
[M]- 166.11115858 138.1
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