CID 4984342

1,3-bis(4-chlorophenyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C16H10Cl2N2O2
SMILES
C1=CC(=CC=C1C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H10Cl2N2O2/c17-11-3-1-10(2-4-11)14-9-15(16(21)22)20(19-14)13-7-5-12(18)6-8-13/h1-9H,(H,21,22)
InChIKey
QXNLJISYJIIVBW-UHFFFAOYSA-N
Compound name
2,5-bis(4-chlorophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.01193 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.01921 171.3
[M+Na]+ 355.00115 182.2
[M-H]- 331.00465 177.2
[M+NH4]+ 350.04575 184.7
[M+K]+ 370.97509 174.6
[M+H-H2O]+ 315.00919 162.9
[M+HCOO]- 377.01013 182.6
[M+CH3COO]- 391.02578 182.4
[M+Na-2H]- 352.98660 172.1
[M]+ 332.01138 174.9
[M]- 332.01248 174.9
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

No patent data available for this compound.