CID 10194550

Sun 1334h

Structural Information

Molecular Formula
C23H26F2N2O3
SMILES
C1CN(CCN1C/C=C/COCC(=O)O)C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
InChI
InChI=1S/C23H26F2N2O3/c24-20-7-3-18(4-8-20)23(19-5-9-21(25)10-6-19)27-14-12-26(13-15-27)11-1-2-16-30-17-22(28)29/h1-10,23H,11-17H2,(H,28,29)/b2-1+
InChIKey
PXQVDRLCSQHQTO-OWOJBTEDSA-N
Compound name
2-[(E)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

124
Patents

416.19116 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.198436 201.0
[M+Na]+ 439.180378 203.9
[M-H]- 415.183884 202.2
[M+NH4]+ 434.224983 206.7
[M+K]+ 455.154318 197.3
[M+H-H2O]+ 399.188420 187.7
[M+HCOO]- 461.189361 211.7
[M+CH3COO]- 475.205011 223.1
[M+Na-2H]- 437.165826 197.7
[M]+ 416.19061142 195.8
[M]- 416.19170858 195.8
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