CID 46835486

207502-65-6

Structural Information

Molecular Formula
C9H7F3N2O3
SMILES
C1=CN=CC(=C1C(F)(F)F)C(=O)NCC(=O)O
InChI
InChI=1S/C9H7F3N2O3/c10-9(11,12)6-1-2-13-3-5(6)8(17)14-4-7(15)16/h1-3H,4H2,(H,14,17)(H,15,16)
InChIKey
AXMBYGGSBXWTEY-UHFFFAOYSA-N
Compound name
2-[[4-(trifluoromethyl)pyridine-3-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

56
Patents

248.04088 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.04816 147.6
[M+Na]+ 271.03010 155.2
[M-H]- 247.03360 144.9
[M+NH4]+ 266.07470 162.3
[M+K]+ 287.00404 152.7
[M+H-H2O]+ 231.03814 138.5
[M+HCOO]- 293.03908 164.7
[M+CH3COO]- 307.05473 190.8
[M+Na-2H]- 269.01555 151.6
[M]+ 248.04033 143.1
[M]- 248.04143 143.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe