CID 16227927

1-(3,5-dichlorophenyl)-5-(thiophen-2-yl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C14H8Cl2N2O2S
SMILES
C1=CSC(=C1)C2=CC(=NN2C3=CC(=CC(=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C14H8Cl2N2O2S/c15-8-4-9(16)6-10(5-8)18-12(13-2-1-3-21-13)7-11(17-18)14(19)20/h1-7H,(H,19,20)
InChIKey
OCMYLDIORBKQFT-UHFFFAOYSA-N
Compound name
1-(3,5-dichlorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.96835 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.97563 173.3
[M+Na]+ 360.95757 188.9
[M+NH4]+ 356.00217 181.5
[M+K]+ 376.93151 182.6
[M-H]- 336.96107 177.3
[M+Na-2H]- 358.94302 181.3
[M]+ 337.96780 177.7
[M]- 337.96890 177.7
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.