CID 3157461

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

Structural Information

Molecular Formula
C8H12N2O
SMILES
CCN1C(=C(C(=N1)C)C=O)C
InChI
InChI=1S/C8H12N2O/c1-4-10-7(3)8(5-11)6(2)9-10/h5H,4H2,1-3H3
InChIKey
NDKOKWXOWTVYJR-UHFFFAOYSA-N
Compound name
1-ethyl-3,5-dimethylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

152.09496 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.10224 130.4
[M+Na]+ 175.08418 141.4
[M-H]- 151.08768 132.3
[M+NH4]+ 170.12878 151.7
[M+K]+ 191.05812 139.7
[M+H-H2O]+ 135.09222 124.3
[M+HCOO]- 197.09316 153.9
[M+CH3COO]- 211.10881 178.4
[M+Na-2H]- 173.06963 134.8
[M]+ 152.09441 133.7
[M]- 152.09551 133.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe