CID 3039300

Brn 0431032

Structural Information

Molecular Formula
C15H14F3NO2
SMILES
CC1=CC(=C(N1C2=CC=CC(=C2)C(F)(F)F)C)CC(=O)O
InChI
InChI=1S/C15H14F3NO2/c1-9-6-11(7-14(20)21)10(2)19(9)13-5-3-4-12(8-13)15(16,17)18/h3-6,8H,7H2,1-2H3,(H,20,21)
InChIKey
RBLZIHJRQKFLRG-UHFFFAOYSA-N
Compound name
2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.09766 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10494 163.7
[M+Na]+ 320.08688 173.5
[M-H]- 296.09038 164.9
[M+NH4]+ 315.13148 179.3
[M+K]+ 336.06082 168.8
[M+H-H2O]+ 280.09492 154.7
[M+HCOO]- 342.09586 180.5
[M+CH3COO]- 356.11151 201.6
[M+Na-2H]- 318.07233 163.4
[M]+ 297.09711 161.7
[M]- 297.09821 161.7
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

No patent data available for this compound.