CID 16777724

1-(2,4-dichlorophenyl)-1h,4h,5h,6h,7h,8h-cyclohepta[c]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C15H14Cl2N2O2
SMILES
C1CCC2=C(CC1)N(N=C2C(=O)O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C15H14Cl2N2O2/c16-9-6-7-13(11(17)8-9)19-12-5-3-1-2-4-10(12)14(18-19)15(20)21/h6-8H,1-5H2,(H,20,21)
InChIKey
FTEMDLUDGXXSNL-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.04324 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.05052 166.2
[M+Na]+ 347.03246 178.2
[M+NH4]+ 342.07706 173.3
[M+K]+ 363.00640 174.1
[M-H]- 323.03596 168.1
[M+Na-2H]- 345.01791 171.4
[M]+ 324.04269 168.9
[M]- 324.04379 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.