CID 2736299

2,5-dimethyl-2h-pyrazole-3-carbonyl chloride

Structural Information

Molecular Formula
C6H7ClN2O
SMILES
CC1=NN(C(=C1)C(=O)Cl)C
InChI
InChI=1S/C6H7ClN2O/c1-4-3-5(6(7)10)9(2)8-4/h3H,1-2H3
InChIKey
ZIAPGUFDEJWQHC-UHFFFAOYSA-N
Compound name
2,5-dimethylpyrazole-3-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

273
Patents

158.02469 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.03197 128.3
[M+Na]+ 181.01391 139.5
[M-H]- 157.01741 129.9
[M+NH4]+ 176.05851 149.6
[M+K]+ 196.98785 136.8
[M+H-H2O]+ 141.02195 122.5
[M+HCOO]- 203.02289 146.7
[M+CH3COO]- 217.03854 175.9
[M+Na-2H]- 178.99936 132.6
[M]+ 158.02414 131.3
[M]- 158.02524 131.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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