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]+ 169.09715 133.5
[M+Na]+ 191.07909 144.3
[M-H]- 167.08259 135.3
[M+NH4]+ 186.12369 154.0
[M+K]+ 207.05303 143.1
[M+H-H2O]+ 151.08713 127.1
[M+HCOO]- 213.08807 157.2
[M+CH3COO]- 227.10372 180.4
[M+Na-2H]- 189.06454 137.8
[M]+ 168.08932 138.1
[M]- 168.09042 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.