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]+ 222.073636 142.1
[M+Na]+ 244.055578 152.3
[M-H]- 220.059084 140.2
[M+NH4]+ 239.100183 161.0
[M+K]+ 260.029518 149.7
[M+H-H2O]+ 204.063620 134.7
[M+HCOO]- 266.064561 159.5
[M+CH3COO]- 280.080211 186.8
[M+Na-2H]- 242.041026 143.5
[M]+ 221.06581142 139.9
[M]- 221.06690858 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