CID 71757774

3-ethyl-5-methoxy-1-methyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C8H12N2O2
SMILES
CCC1=NN(C(=C1C=O)OC)C
InChI
InChI=1S/C8H12N2O2/c1-4-7-6(5-11)8(12-3)10(2)9-7/h5H,4H2,1-3H3
InChIKey
HKBSTZGNBKPBKY-UHFFFAOYSA-N
Compound name
3-ethyl-5-methoxy-1-methylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.08987 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.097146 133.5
[M+Na]+ 191.079088 144.3
[M-H]- 167.082594 135.3
[M+NH4]+ 186.123693 154.0
[M+K]+ 207.053028 143.1
[M+H-H2O]+ 151.087130 127.1
[M+HCOO]- 213.088071 157.2
[M+CH3COO]- 227.103721 180.4
[M+Na-2H]- 189.064536 137.8
[M]+ 168.08932142 138.1
[M]- 168.09041858 138.1
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.