CID 90003722

1-(trifluoromethyl)-1h-pyrrole-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

179.01941 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02669 129.3
[M+Na]+ 202.00863 138.9
[M-H]- 178.01213 127.0
[M+NH4]+ 197.05323 149.1
[M+K]+ 217.98257 137.0
[M+H-H2O]+ 162.01667 121.7
[M+HCOO]- 224.01761 147.6
[M+CH3COO]- 238.03326 175.4
[M+Na-2H]- 199.99408 133.5
[M]+ 179.01886 125.2
[M]- 179.01996 125.2
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.