CID 14495608

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

Structural Information

Molecular Formula
C6H4F3NO2
SMILES
C1=C(C(=CN1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C6H4F3NO2/c7-6(8,9)4-2-10-1-3(4)5(11)12/h1-2,10H,(H,11,12)
InChIKey
CFNJWBNBIDWUEN-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

179.01941 Da
Monoisotopic Mass

1.1
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

patents stripe