CID 11524454

847728-01-2

Structural Information

Molecular Formula
C22H17ClFNO4
SMILES
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=C(C=CC(=C2)Cl)OC3=CC=C(C=C3)F
InChI
InChI=1S/C22H17ClFNO4/c1-13(14-2-4-15(5-3-14)22(27)28)25-21(26)19-12-16(23)6-11-20(19)29-18-9-7-17(24)8-10-18/h2-13H,1H3,(H,25,26)(H,27,28)/t13-/m0/s1
InChIKey
MWBNCZHVEXULBD-ZDUSSCGKSA-N
Compound name
4-[(1S)-1-[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

180
Patents

413.083 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.09028 193.4
[M+Na]+ 436.07222 200.2
[M-H]- 412.07572 200.7
[M+NH4]+ 431.11682 203.2
[M+K]+ 452.04616 194.5
[M+H-H2O]+ 396.08026 183.9
[M+HCOO]- 458.08120 208.5
[M+CH3COO]- 472.09685 224.2
[M+Na-2H]- 434.05767 192.5
[M]+ 413.08245 195.7
[M]- 413.08355 195.7
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