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]+ 169.097146 134.6
[M+Na]+ 191.079088 145.0
[M-H]- 167.082594 135.0
[M+NH4]+ 186.123693 154.3
[M+K]+ 207.053028 142.9
[M+H-H2O]+ 151.087130 128.4
[M+HCOO]- 213.088071 156.7
[M+CH3COO]- 227.103721 177.7
[M+Na-2H]- 189.064536 138.3
[M]+ 168.08932142 137.3
[M]- 168.09041858 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.