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]+ 180.02669 129.9
[M+Na]+ 202.00863 139.1
[M-H]- 178.01213 126.2
[M+NH4]+ 197.05323 149.0
[M+K]+ 217.98257 136.3
[M+H-H2O]+ 162.01667 122.6
[M+HCOO]- 224.01761 146.8
[M+CH3COO]- 238.03326 172.8
[M+Na-2H]- 199.99408 133.6
[M]+ 179.01886 123.9
[M]- 179.01996 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.