CID 23650190

Refchem:909469

Structural Information

Molecular Formula
C18H16F3NO4
SMILES
CC(=O)OC1=C(C=C(C=C1)NCCC2=CC=C(C=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C18H16F3NO4/c1-11(23)26-16-7-6-14(10-15(16)17(24)25)22-9-8-12-2-4-13(5-3-12)18(19,20)21/h2-7,10,22H,8-9H2,1H3,(H,24,25)
InChIKey
XDMMJIGHNYLDPB-UHFFFAOYSA-N
Compound name
2-acetyloxy-5-[2-[4-(trifluoromethyl)phenyl]ethylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

43
Patents

367.10315 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.110426 181.5
[M+Na]+ 390.092368 188.1
[M-H]- 366.095874 183.0
[M+NH4]+ 385.136973 192.6
[M+K]+ 406.066308 184.0
[M+H-H2O]+ 350.100410 171.0
[M+HCOO]- 412.101351 198.3
[M+CH3COO]- 426.117001 215.6
[M+Na-2H]- 388.077816 182.0
[M]+ 367.10260142 179.6
[M]- 367.10369858 179.6
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