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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	201.078916	142.8
[M+Na]+	223.060858	154.4
[M-H]-	199.064364	144.6
[M+NH4]+	218.105463	163.1
[M+K]+	239.034798	151.0
[M+H-H2O]+	183.068900	137.5
[M+HCOO]-	245.069841	159.6
[M+CH3COO]-	259.085491	184.9
[M+Na-2H]-	221.046306	146.7
[M]+	200.07109142	147.4
[M]-	200.07218858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe