CID 61264723

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

Structural Information

Molecular Formula
C10H16N2O
SMILES
CCN1C=C(C(=N1)C(C)(C)C)C=O
InChI
InChI=1S/C10H16N2O/c1-5-12-6-8(7-13)9(11-12)10(2,3)4/h6-7H,5H2,1-4H3
InChIKey
KJKVVGGENBXUDG-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-ethylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.12627 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.13355 141.1
[M+Na]+ 203.11549 150.8
[M-H]- 179.11899 142.7
[M+NH4]+ 198.16009 161.1
[M+K]+ 219.08943 149.1
[M+H-H2O]+ 163.12353 135.0
[M+HCOO]- 225.12447 162.3
[M+CH3COO]- 239.14012 182.9
[M+Na-2H]- 201.10094 145.8
[M]+ 180.12572 144.1
[M]- 180.12682 144.1
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

No patent data available for this compound.