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]+ 368.11043 181.5
[M+Na]+ 390.09237 188.1
[M-H]- 366.09587 183.0
[M+NH4]+ 385.13697 192.6
[M+K]+ 406.06631 184.0
[M+H-H2O]+ 350.10041 171.0
[M+HCOO]- 412.10135 198.3
[M+CH3COO]- 426.11700 215.6
[M+Na-2H]- 388.07782 182.0
[M]+ 367.10260 179.6
[M]- 367.10370 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.