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[d]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]+ 325.050516 168.6
[M+Na]+ 347.032458 178.4
[M-H]- 323.035964 172.7
[M+NH4]+ 342.077063 183.1
[M+K]+ 363.006398 175.8
[M+H-H2O]+ 307.040500 160.4
[M+HCOO]- 369.041441 176.4
[M+CH3COO]- 383.057091 178.8
[M+Na-2H]- 345.017906 168.9
[M]+ 324.04269142 167.1
[M]- 324.04378858 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