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 166.2
[M+Na]+ 344.06172 176.9
[M-H]- 320.06522 168.9
[M+NH4]+ 339.10632 179.2
[M+K]+ 360.03566 171.5
[M+H-H2O]+ 304.06976 155.1
[M+HCOO]- 366.07070 183.9
[M+CH3COO]- 380.08635 201.7
[M+Na-2H]- 342.04717 167.1
[M]+ 321.07195 164.9
[M]- 321.07305 164.9
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.