CID 5092171

618382-87-9

Structural Information

Molecular Formula
C14H8ClFN2O2S
SMILES
C1=CSC(=C1)C2=NN(C(=C2)C(=O)O)C3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C14H8ClFN2O2S/c15-9-6-8(3-4-10(9)16)18-12(14(19)20)7-11(17-18)13-2-1-5-21-13/h1-7H,(H,19,20)
InChIKey
XPPPEWVIXWJJBK-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.9979 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.00518 169.0
[M+Na]+ 344.98712 183.0
[M+NH4]+ 340.03172 176.3
[M+K]+ 360.96106 177.7
[M-H]- 320.99062 171.5
[M+Na-2H]- 342.97257 176.3
[M]+ 321.99735 172.3
[M]- 321.99845 172.3
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.