CID 43141282

3-tert-butyl-1-methyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C9H14N2O
SMILES
CC(C)(C)C1=NN(C=C1C=O)C
InChI
InChI=1S/C9H14N2O/c1-9(2,3)8-7(6-12)5-11(4)10-8/h5-6H,1-4H3
InChIKey
IHTGHZQFXRJZBV-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-methylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

166.11061 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.117886 136.4
[M+Na]+ 189.099828 146.5
[M-H]- 165.103334 138.2
[M+NH4]+ 184.144433 157.0
[M+K]+ 205.073768 145.1
[M+H-H2O]+ 149.107870 130.5
[M+HCOO]- 211.108811 158.0
[M+CH3COO]- 225.124461 179.9
[M+Na-2H]- 187.085276 141.6
[M]+ 166.11006142 139.1
[M]- 166.11115858 139.1
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