CID 247830

349-81-5

Structural Information

Molecular Formula
C9H8F3NO2
SMILES
C1=CC(=CC(=C1)NCC(=O)O)C(F)(F)F
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)6-2-1-3-7(4-6)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
InChIKey
JUXDXJXSMIGCPK-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)anilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

219.05072 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.05800 141.5
[M+Na]+ 242.03994 149.1
[M-H]- 218.04344 140.1
[M+NH4]+ 237.08454 158.9
[M+K]+ 258.01388 146.3
[M+H-H2O]+ 202.04798 133.4
[M+HCOO]- 264.04892 160.4
[M+CH3COO]- 278.06457 186.7
[M+Na-2H]- 240.02539 146.5
[M]+ 219.05017 136.5
[M]- 219.05127 136.5
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