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

1054
Patents

344.03305 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.040326 168.7
[M+Na]+ 367.022268 179.0
[M-H]- 343.025774 171.9
[M+NH4]+ 362.066873 184.1
[M+K]+ 382.996208 174.0
[M+H-H2O]+ 327.030310 163.0
[M+HCOO]- 389.031251 178.0
[M+CH3COO]- 403.046901 205.0
[M+Na-2H]- 365.007716 168.5
[M]+ 344.03250142 174.3
[M]- 344.03359858 174.3
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