CID 11259583

Auy954

Structural Information

Molecular Formula
C25H20F3NO2S
SMILES
C1=CC=C(C=C1)C2=C(C=C(C=C2)C3=CC4=C(S3)C=CC(=C4)CNCCC(=O)O)C(F)(F)F
InChI
InChI=1S/C25H20F3NO2S/c26-25(27,28)21-13-18(7-8-20(21)17-4-2-1-3-5-17)23-14-19-12-16(6-9-22(19)32-23)15-29-11-10-24(30)31/h1-9,12-14,29H,10-11,15H2,(H,30,31)
InChIKey
SKYYWSWIUKISCX-UHFFFAOYSA-N
Compound name
3-[[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1-benzothiophen-5-yl]methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

83
Patents

455.1167 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.12398 205.9
[M+Na]+ 478.10592 214.2
[M-H]- 454.10942 211.7
[M+NH4]+ 473.15052 216.9
[M+K]+ 494.07986 205.7
[M+H-H2O]+ 438.11396 195.2
[M+HCOO]- 500.11490 219.2
[M+CH3COO]- 514.13055 230.4
[M+Na-2H]- 476.09137 205.3
[M]+ 455.11615 206.8
[M]- 455.11725 206.8
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