CID 3747293

1-butyl-5-chloro-3-methyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C9H13ClN2O
SMILES
CCCCN1C(=C(C(=N1)C)C=O)Cl
InChI
InChI=1S/C9H13ClN2O/c1-3-4-5-12-9(10)8(6-13)7(2)11-12/h6H,3-5H2,1-2H3
InChIKey
AFKLPRXGBKYCOY-UHFFFAOYSA-N
Compound name
1-butyl-5-chloro-3-methylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

200.07164 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.078916 141.9
[M+Na]+ 223.060858 153.0
[M-H]- 199.064364 143.2
[M+NH4]+ 218.105463 161.9
[M+K]+ 239.034798 149.1
[M+H-H2O]+ 183.068900 135.8
[M+HCOO]- 245.069841 160.2
[M+CH3COO]- 259.085491 185.2
[M+Na-2H]- 221.046306 145.0
[M]+ 200.07109142 147.1
[M]- 200.07218858 147.1
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