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 163.8
[M+Na]+ 335.00726 176.4
[M-H]- 311.01076 166.0
[M+NH4]+ 330.05186 181.0
[M+K]+ 350.98120 171.2
[M+H-H2O]+ 295.01530 155.7
[M+HCOO]- 357.01624 177.5
[M+CH3COO]- 371.03189 175.8
[M+Na-2H]- 332.99271 163.9
[M]+ 312.01749 165.6
[M]- 312.01859 165.6
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.