CID 16777743

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

Structural Information

Molecular Formula
C15H15ClN2O2
SMILES
C1CCC2=C(CC1)N(N=C2C(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H15ClN2O2/c16-10-6-8-11(9-7-10)18-13-5-3-1-2-4-12(13)14(17-18)15(19)20/h6-9H,1-5H2,(H,19,20)
InChIKey
QJXQZYAWDBLXFU-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-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

290.0822 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08948 162.5
[M+Na]+ 313.07142 173.7
[M+NH4]+ 308.11602 169.6
[M+K]+ 329.04536 170.1
[M-H]- 289.07492 164.5
[M+Na-2H]- 311.05687 167.9
[M]+ 290.08165 164.8
[M]- 290.08275 164.8
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.