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 167.3
[M+Na]+ 344.98712 180.5
[M-H]- 320.99062 174.5
[M+NH4]+ 340.03172 183.8
[M+K]+ 360.96106 173.8
[M+H-H2O]+ 304.99516 160.0
[M+HCOO]- 366.99610 181.1
[M+CH3COO]- 381.01175 180.1
[M+Na-2H]- 342.97257 164.9
[M]+ 321.99735 173.0
[M]- 321.99845 173.0
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.