CID 847285

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

385
Patents

124.06366 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.07094 121.8
[M+Na]+ 147.05288 132.6
[M-H]- 123.05638 123.5
[M+NH4]+ 142.09748 143.8
[M+K]+ 163.02682 131.5
[M+H-H2O]+ 107.06092 115.6
[M+HCOO]- 169.06186 145.9
[M+CH3COO]- 183.07751 171.2
[M+Na-2H]- 145.03833 127.8
[M]+ 124.06311 123.8
[M]- 124.06421 123.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe