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

8
Patents

179.01941 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.026686 129.3
[M+Na]+ 202.008628 138.9
[M-H]- 178.012134 127.0
[M+NH4]+ 197.053233 149.1
[M+K]+ 217.982568 137.0
[M+H-H2O]+ 162.016670 121.7
[M+HCOO]- 224.017611 147.6
[M+CH3COO]- 238.033261 175.4
[M+Na-2H]- 199.994076 133.5
[M]+ 179.01886142 125.2
[M]- 179.01995858 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

patents stripe