CID 1229863

Ethyl 4-chloro-1,5-dimethyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C8H11ClN2O2
SMILES
CCOC(=O)C1=NN(C(=C1Cl)C)C
InChI
InChI=1S/C8H11ClN2O2/c1-4-13-8(12)7-6(9)5(2)11(3)10-7/h4H2,1-3H3
InChIKey
LWNZAEYHLNHDGN-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-1,5-dimethylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

202.0509 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.05818 140.0
[M+Na]+ 225.04012 151.3
[M-H]- 201.04362 141.7
[M+NH4]+ 220.08472 159.9
[M+K]+ 241.01406 148.6
[M+H-H2O]+ 185.04816 134.1
[M+HCOO]- 247.04910 158.0
[M+CH3COO]- 261.06475 184.4
[M+Na-2H]- 223.02557 142.6
[M]+ 202.05035 145.5
[M]- 202.05145 145.5
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

patents stripe