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

1027
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 168.7
[M+Na]+ 367.02227 179.0
[M-H]- 343.02577 171.9
[M+NH4]+ 362.06687 184.1
[M+K]+ 382.99621 174.0
[M+H-H2O]+ 327.03031 163.0
[M+HCOO]- 389.03125 178.0
[M+CH3COO]- 403.04690 205.0
[M+Na-2H]- 365.00772 168.5
[M]+ 344.03250 174.3
[M]- 344.03360 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