CID 24693890

1-(2-hydroxyethyl)-3,5-dimethyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CC1=C(C(=NN1CCO)C)C=O
InChI
InChI=1S/C8H12N2O2/c1-6-8(5-12)7(2)10(9-6)3-4-11/h5,11H,3-4H2,1-2H3
InChIKey
SRKILWHHZYRBAS-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.08987 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.09715 134.6
[M+Na]+ 191.07909 145.0
[M-H]- 167.08259 135.0
[M+NH4]+ 186.12369 154.3
[M+K]+ 207.05303 142.9
[M+H-H2O]+ 151.08713 128.4
[M+HCOO]- 213.08807 156.7
[M+CH3COO]- 227.10372 177.7
[M+Na-2H]- 189.06454 138.3
[M]+ 168.08932 137.3
[M]- 168.09042 137.3
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

No patent data available for this compound.