CID 7131705

2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C9H10F3NO2
SMILES
CC1=CC(=C(N1CC(F)(F)F)C)C(=O)O
InChI
InChI=1S/C9H10F3NO2/c1-5-3-7(8(14)15)6(2)13(5)4-9(10,11)12/h3H,4H2,1-2H3,(H,14,15)
InChIKey
ZYOPSRRCTHKRMZ-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

221.06636 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07364 152.6
[M+Na]+ 244.05558 159.8
[M+NH4]+ 239.10018 156.5
[M+K]+ 260.02952 157.9
[M-H]- 220.05908 147.1
[M+Na-2H]- 242.04103 153.3
[M]+ 221.06581 151.6
[M]- 221.06691 151.6
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