CID 25247402

1170954-70-7

Structural Information

Molecular Formula
C8H9ClN2O3
SMILES
CCOC(=O)C1=CC(=NN1C)C(=O)Cl
InChI
InChI=1S/C8H9ClN2O3/c1-3-14-8(13)6-4-5(7(9)12)10-11(6)2/h4H,3H2,1-2H3
InChIKey
UWZYSHUOQCSFTN-UHFFFAOYSA-N
Compound name
ethyl 5-carbonochloridoyl-2-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.03017 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.03745 141.6
[M+Na]+ 239.01939 151.9
[M-H]- 215.02289 143.2
[M+NH4]+ 234.06399 160.4
[M+K]+ 254.99333 149.6
[M+H-H2O]+ 199.02743 135.5
[M+HCOO]- 261.02837 159.1
[M+CH3COO]- 275.04402 185.2
[M+Na-2H]- 237.00484 143.9
[M]+ 216.02962 147.0
[M]- 216.03072 147.0
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

No patent data available for this compound.