CID 2735683

306936-94-7

Structural Information

Molecular Formula

C₉H₁₃ClN₂O

SMILES

CC1=CC(=NN1C(C)(C)C)C(=O)Cl

InChI

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

InChIKey

BUXVJLQSMVDBHC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
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]+	201.07892	143.0
[M+Na]+	223.06086	154.9
[M+NH4]+	218.10546	150.3
[M+K]+	239.03480	151.6
[M-H]-	199.06436	142.3
[M+Na-2H]-	221.04631	147.5
[M]+	200.07109	144.7
[M]-	200.07219	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe