CID 83908379

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

Structural Information

Molecular Formula
C9H13ClN2O
SMILES
CC(C)(C)C1=NN(C(=C1Cl)C=O)C
InChI
InChI=1S/C9H13ClN2O/c1-9(2,3)8-7(10)6(5-13)12(4)11-8/h5H,1-4H3
InChIKey
GPWXWOXKVMQVLG-UHFFFAOYSA-N
Compound name
5-tert-butyl-4-chloro-2-methylpyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

200.07164 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07892 142.8
[M+Na]+ 223.06086 154.4
[M-H]- 199.06436 144.6
[M+NH4]+ 218.10546 163.1
[M+K]+ 239.03480 151.0
[M+H-H2O]+ 183.06890 137.5
[M+HCOO]- 245.06984 159.6
[M+CH3COO]- 259.08549 184.9
[M+Na-2H]- 221.04631 146.7
[M]+ 200.07109 147.4
[M]- 200.07219 147.4
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