CID 2799340

175277-10-8

Structural Information

Molecular Formula
C9H13ClN2O
SMILES
CC1=NN(C(=C1)C(=O)Cl)C(C)(C)C
InChI
InChI=1S/C9H13ClN2O/c1-6-5-7(8(10)13)12(11-6)9(2,3)4/h5H,1-4H3
InChIKey
QHWPUBKIGZTZRC-UHFFFAOYSA-N
Compound name
2-tert-butyl-5-methylpyrazole-3-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

200.07164 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.078916 142.8
[M+Na]+ 223.060858 153.2
[M-H]- 199.064364 144.4
[M+NH4]+ 218.105463 162.7
[M+K]+ 239.034798 150.2
[M+H-H2O]+ 183.068900 137.2
[M+HCOO]- 245.069841 158.6
[M+CH3COO]- 259.085491 184.5
[M+Na-2H]- 221.046306 146.2
[M]+ 200.07109142 146.4
[M]- 200.07218858 146.4
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