CID 178199926

4-ethynyl-1-methyl-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula
C7H6N2O
SMILES
CN1C=C(C(=N1)C=O)C#C
InChI
InChI=1S/C7H6N2O/c1-3-6-4-9(2)8-7(6)5-10/h1,4-5H,2H3
InChIKey
KRDAAVPCFQLRPB-UHFFFAOYSA-N
Compound name
4-ethynyl-1-methylpyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

134.04802 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.055296 122.7
[M+Na]+ 157.037238 134.8
[M-H]- 133.040744 122.5
[M+NH4]+ 152.081843 141.4
[M+K]+ 173.011178 132.0
[M+H-H2O]+ 117.045280 109.8
[M+HCOO]- 179.046221 140.4
[M+CH3COO]- 193.061871 181.6
[M+Na-2H]- 155.022686 127.3
[M]+ 134.04747142 118.7
[M]- 134.04856858 118.7
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.