CID 20768793

4,5-dimethyl-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula
C6H8N2O
SMILES
CC1=C(NN=C1C=O)C
InChI
InChI=1S/C6H8N2O/c1-4-5(2)7-8-6(4)3-9/h3H,1-2H3,(H,7,8)
InChIKey
BKMWMGKRGOCCQW-UHFFFAOYSA-N
Compound name
4,5-dimethyl-1H-pyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

124.06366 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.07094 122.9
[M+Na]+ 147.05288 133.3
[M-H]- 123.05638 123.3
[M+NH4]+ 142.09748 144.2
[M+K]+ 163.02682 131.3
[M+H-H2O]+ 107.06092 117.0
[M+HCOO]- 169.06186 145.5
[M+CH3COO]- 183.07751 168.5
[M+Na-2H]- 145.03833 128.4
[M]+ 124.06311 123.1
[M]- 124.06421 123.1
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