CID 7144596

1-phenyl-3-(trifluoromethyl)-1h-thieno[2,3-c]pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C13H7F3N2O2S
SMILES
C1=CC=C(C=C1)N2C3=C(C=C(S3)C(=O)O)C(=N2)C(F)(F)F
InChI
InChI=1S/C13H7F3N2O2S/c14-13(15,16)10-8-6-9(12(19)20)21-11(8)18(17-10)7-4-2-1-3-5-7/h1-6H,(H,19,20)
InChIKey
IBFRNWNJNFZWRH-UHFFFAOYSA-N
Compound name
1-phenyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.01804 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.02532 167.3
[M+Na]+ 335.00726 176.3
[M+NH4]+ 330.05186 172.3
[M+K]+ 350.98120 173.3
[M-H]- 311.01076 164.3
[M+Na-2H]- 332.99271 170.5
[M]+ 312.01749 167.8
[M]- 312.01859 167.8
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.