CID 25467337

5-(1h-pyrrol-1-yl)-1-[3-(trifluoromethyl)phenyl]-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C15H10F3N3O2
SMILES
C1=CN(C=C1)C2=C(C=NN2C3=CC=CC(=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C15H10F3N3O2/c16-15(17,18)10-4-3-5-11(8-10)21-13(20-6-1-2-7-20)12(9-19-21)14(22)23/h1-9H,(H,22,23)
InChIKey
YURSYSHAUGRDQJ-UHFFFAOYSA-N
Compound name
5-pyrrol-1-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.0725 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.07978 171.2
[M+Na]+ 344.06172 181.0
[M+NH4]+ 339.10632 174.8
[M+K]+ 360.03566 180.0
[M-H]- 320.06522 168.8
[M+Na-2H]- 342.04717 176.7
[M]+ 321.07195 171.5
[M]- 321.07305 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.