CID 17541241

1-(4-fluorophenyl)-5-(1h-pyrrol-1-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C14H10FN3O2
SMILES
C1=CN(C=C1)C2=C(C=NN2C3=CC=C(C=C3)F)C(=O)O
InChI
InChI=1S/C14H10FN3O2/c15-10-3-5-11(6-4-10)18-13(17-7-1-2-8-17)12(9-16-18)14(19)20/h1-9H,(H,19,20)
InChIKey
DQTYNXBPLGQSNB-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.0757 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08298 156.0
[M+Na]+ 294.06492 166.7
[M-H]- 270.06842 161.1
[M+NH4]+ 289.10952 171.0
[M+K]+ 310.03886 161.9
[M+H-H2O]+ 254.07296 146.2
[M+HCOO]- 316.07390 177.8
[M+CH3COO]- 330.08955 168.5
[M+Na-2H]- 292.05037 157.6
[M]+ 271.07515 157.0
[M]- 271.07625 157.0
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.