CID 35376

30544-58-2

Structural Information

Molecular Formula
C13H14F3NO3
SMILES
CC(=O)N(CCCC(=O)O)C1=CC=CC(=C1)C(F)(F)F
InChI
InChI=1S/C13H14F3NO3/c1-9(18)17(7-3-6-12(19)20)11-5-2-4-10(8-11)13(14,15)16/h2,4-5,8H,3,6-7H2,1H3,(H,19,20)
InChIKey
BHYIIPMHZNLRTN-UHFFFAOYSA-N
Compound name
4-[N-acetyl-3-(trifluoromethyl)anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

289.0926 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.09988 161.4
[M+Na]+ 312.08182 167.5
[M-H]- 288.08532 160.9
[M+NH4]+ 307.12642 176.5
[M+K]+ 328.05576 165.7
[M+H-H2O]+ 272.08986 152.4
[M+HCOO]- 334.09080 179.0
[M+CH3COO]- 348.10645 203.5
[M+Na-2H]- 310.06727 162.5
[M]+ 289.09205 159.2
[M]- 289.09315 159.2
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