CID 5015913

5-chloro-3-methyl-1-(2-methylpropyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C9H13ClN2O
SMILES
CC1=NN(C(=C1C=O)Cl)CC(C)C
InChI
InChI=1S/C9H13ClN2O/c1-6(2)4-12-9(10)8(5-13)7(3)11-12/h5-6H,4H2,1-3H3
InChIKey
UOVSFOKWXPOGJC-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

200.07164 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07892 141.7
[M+Na]+ 223.06086 152.6
[M-H]- 199.06436 143.2
[M+NH4]+ 218.10546 161.7
[M+K]+ 239.03480 149.1
[M+H-H2O]+ 183.06890 135.8
[M+HCOO]- 245.06984 159.1
[M+CH3COO]- 259.08549 186.0
[M+Na-2H]- 221.04631 143.7
[M]+ 200.07109 146.3
[M]- 200.07219 146.3
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