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 142.1
[M+Na]+ 244.05558 152.3
[M-H]- 220.05908 140.2
[M+NH4]+ 239.10018 161.0
[M+K]+ 260.02952 149.7
[M+H-H2O]+ 204.06362 134.7
[M+HCOO]- 266.06456 159.5
[M+CH3COO]- 280.08021 186.8
[M+Na-2H]- 242.04103 143.5
[M]+ 221.06581 139.9
[M]- 221.06691 139.9
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