CID 20718560

1,4-dimethyl-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula
C6H8N2O
SMILES
CC1=CN(N=C1C=O)C
InChI
InChI=1S/C6H8N2O/c1-5-3-8(2)7-6(5)4-9/h3-4H,1-2H3
InChIKey
LKBYTIDNKQGSAN-UHFFFAOYSA-N
Compound name
1,4-dimethylpyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

124.06366 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.070936 121.8
[M+Na]+ 147.052878 132.6
[M-H]- 123.056384 123.5
[M+NH4]+ 142.097483 143.8
[M+K]+ 163.026818 131.5
[M+H-H2O]+ 107.060920 115.6
[M+HCOO]- 169.061861 145.9
[M+CH3COO]- 183.077511 171.2
[M+Na-2H]- 145.038326 127.8
[M]+ 124.06311142 123.8
[M]- 124.06420858 123.8
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