CID 3552888

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

Structural Information

Molecular Formula
C6H8N2O
SMILES
CC1=C(C(=NN1)C)C=O
InChI
InChI=1S/C6H8N2O/c1-4-6(3-9)5(2)8-7-4/h3H,1-2H3,(H,7,8)
InChIKey
FQBOXJRHEZGATR-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

124.06366 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.07094 124.4
[M+Na]+ 147.05288 136.2
[M+NH4]+ 142.09748 131.9
[M+K]+ 163.02682 132.7
[M-H]- 123.05638 124.0
[M+Na-2H]- 145.03833 129.4
[M]+ 124.06311 125.7
[M]- 124.06421 125.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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