CID 2735684

160842-62-6

Structural Information

Molecular Formula

C₉H₁₃ClN₂O

SMILES

CC(C)(C)C1=NN(C(=C1)C(=O)Cl)C

InChI

InChI=1S/C9H13ClN2O/c1-9(2,3)7-5-6(8(10)13)12(4)11-7/h5H,1-4H3

InChIKey

SJGURXGUNLVMAQ-UHFFFAOYSA-N

Compound name

5-tert-butyl-2-methylpyrazole-3-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 200.07164 Da
Monoisotopic Mass: 2.8
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]+	201.07892	142.8
[M+Na]+	223.06086	153.2
[M-H]-	199.06436	144.4
[M+NH4]+	218.10546	162.7
[M+K]+	239.03480	150.2
[M+H-H2O]+	183.06890	137.2
[M+HCOO]-	245.06984	158.6
[M+CH3COO]-	259.08549	184.5
[M+Na-2H]-	221.04631	146.2
[M]+	200.07109	146.4
[M]-	200.07219	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe