CID 82409814

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

179.01941 Da
Monoisotopic Mass

1.5
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

patents stripe