CID 177798492

4-ethynyl-1-methyl-1h-pyrazole-5-carbaldehyde

Structural Information

Molecular Formula
C7H6N2O
SMILES
CN1C(=C(C=N1)C#C)C=O
InChI
InChI=1S/C7H6N2O/c1-3-6-4-8-9(2)7(6)5-10/h1,4-5H,2H3
InChIKey
VXVYBVIPVMANEA-UHFFFAOYSA-N
Compound name
4-ethynyl-1-methylpyrazole-5-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]+ 135.05530 122.7
[M+Na]+ 157.03724 134.8
[M-H]- 133.04074 122.5
[M+NH4]+ 152.08184 141.4
[M+K]+ 173.01118 132.0
[M+H-H2O]+ 117.04528 109.8
[M+HCOO]- 179.04622 140.4
[M+CH3COO]- 193.06187 181.6
[M+Na-2H]- 155.02269 127.3
[M]+ 134.04747 118.7
[M]- 134.04857 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.