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 168.6
[M+Na]+ 347.03246 178.4
[M-H]- 323.03596 172.7
[M+NH4]+ 342.07706 183.1
[M+K]+ 363.00640 175.8
[M+H-H2O]+ 307.04050 160.4
[M+HCOO]- 369.04144 176.4
[M+CH3COO]- 383.05709 178.8
[M+Na-2H]- 345.01791 168.9
[M]+ 324.04269 167.1
[M]- 324.04379 167.1
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