CID 22486957

1-(2,4-dichlorophenyl)-5-(ethoxycarbonyl)-5-methyl-4,5-dihydro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C14H14Cl2N2O4
SMILES
CCOC(=O)C1(CC(=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)O)C
InChI
InChI=1S/C14H14Cl2N2O4/c1-3-22-13(21)14(2)7-10(12(19)20)17-18(14)11-5-4-8(15)6-9(11)16/h4-6H,3,7H2,1-2H3,(H,19,20)
InChIKey
ZJZBVJYILZVGMG-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-5-ethoxycarbonyl-5-methyl-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

997
Patents

344.03305 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.04033 171.0
[M+Na]+ 367.02227 183.3
[M+NH4]+ 362.06687 177.8
[M+K]+ 382.99621 178.2
[M-H]- 343.02577 170.9
[M+Na-2H]- 365.00772 176.5
[M]+ 344.03250 173.1
[M]- 344.03360 173.1
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