CID 84656723

5-(trifluoromethyl)-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C6H4F3NO2
SMILES
C1=C(NC=C1C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H4F3NO2/c7-6(8,9)4-1-3(2-10-4)5(11)12/h1-2,10H,(H,11,12)
InChIKey
DBYKUYDFJNYQBH-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

179.01941 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.026686 129.9
[M+Na]+ 202.008628 139.1
[M-H]- 178.012134 126.2
[M+NH4]+ 197.053233 149.0
[M+K]+ 217.982568 136.3
[M+H-H2O]+ 162.016670 122.6
[M+HCOO]- 224.017611 146.8
[M+CH3COO]- 238.033261 172.8
[M+Na-2H]- 199.994076 133.6
[M]+ 179.01886142 123.9
[M]- 179.01995858 123.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.