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]+ 201.07892 141.9
[M+Na]+ 223.06086 153.0
[M-H]- 199.06436 143.2
[M+NH4]+ 218.10546 161.9
[M+K]+ 239.03480 149.1
[M+H-H2O]+ 183.06890 135.8
[M+HCOO]- 245.06984 160.2
[M+CH3COO]- 259.08549 185.2
[M+Na-2H]- 221.04631 145.0
[M]+ 200.07109 147.1
[M]- 200.07219 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