CID 5103860

Ethyl 1-(2,5-dichlorobenzyl)-5-methyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C14H14Cl2N2O2
SMILES
CCOC(=O)C1=NN(C(=C1)C)CC2=C(C=CC(=C2)Cl)Cl
InChI
InChI=1S/C14H14Cl2N2O2/c1-3-20-14(19)13-6-9(2)18(17-13)8-10-7-11(15)4-5-12(10)16/h4-7H,3,8H2,1-2H3
InChIKey
JLVDJFPVQUBIKX-UHFFFAOYSA-N
Compound name
ethyl 1-[(2,5-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.04324 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.05052 167.5
[M+Na]+ 335.03246 178.6
[M-H]- 311.03596 171.5
[M+NH4]+ 330.07706 183.1
[M+K]+ 351.00640 172.6
[M+H-H2O]+ 295.04050 160.1
[M+HCOO]- 357.04144 179.6
[M+CH3COO]- 371.05709 203.3
[M+Na-2H]- 333.01791 167.6
[M]+ 312.04269 174.2
[M]- 312.04379 174.2
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.