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]+ 181.133546 141.1
[M+Na]+ 203.115488 150.8
[M-H]- 179.118994 142.7
[M+NH4]+ 198.160093 161.1
[M+K]+ 219.089428 149.1
[M+H-H2O]+ 163.123530 135.0
[M+HCOO]- 225.124471 162.3
[M+CH3COO]- 239.140121 182.9
[M+Na-2H]- 201.100936 145.8
[M]+ 180.12572142 144.1
[M]- 180.12681858 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.