CID 45791205

1-allyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C7H8N2O
SMILES
C=CCN1C=C(C=N1)C=O
InChI
InChI=1S/C7H8N2O/c1-2-3-9-5-7(6-10)4-8-9/h2,4-6H,1,3H2
InChIKey
LIMBCPYABYDBSX-UHFFFAOYSA-N
Compound name
1-prop-2-enylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

136.06366 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.070936 125.8
[M+Na]+ 159.052878 135.5
[M-H]- 135.056384 127.0
[M+NH4]+ 154.097483 146.9
[M+K]+ 175.026818 133.6
[M+H-H2O]+ 119.060920 119.1
[M+HCOO]- 181.061861 149.7
[M+CH3COO]- 195.077511 172.1
[M+Na-2H]- 157.038326 131.9
[M]+ 136.06311142 127.1
[M]- 136.06420858 127.1
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

patents stripe