CID 53401502

2-(5-(trifluoromethyl)pyridin-3-yl)acetic acid

Structural Information

Molecular Formula
C8H6F3NO2
SMILES
C1=C(C=NC=C1C(F)(F)F)CC(=O)O
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)6-1-5(2-7(13)14)3-12-4-6/h1,3-4H,2H2,(H,13,14)
InChIKey
AFEMAIMWZJRTSS-UHFFFAOYSA-N
Compound name
2-[5-(trifluoromethyl)-3-pyridinyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.03506 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.042336 137.3
[M+Na]+ 228.024278 146.3
[M-H]- 204.027784 134.8
[M+NH4]+ 223.068883 154.3
[M+K]+ 243.998218 143.6
[M+H-H2O]+ 188.032320 129.0
[M+HCOO]- 250.033261 154.3
[M+CH3COO]- 264.048911 181.3
[M+Na-2H]- 226.009726 142.6
[M]+ 205.03451142 133.3
[M]- 205.03560858 133.3
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.