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

77
Patents

416.19116 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19844 201.0
[M+Na]+ 439.18038 203.9
[M-H]- 415.18388 202.2
[M+NH4]+ 434.22498 206.7
[M+K]+ 455.15432 197.3
[M+H-H2O]+ 399.18842 187.7
[M+HCOO]- 461.18936 211.7
[M+CH3COO]- 475.20501 223.1
[M+Na-2H]- 437.16583 197.7
[M]+ 416.19061 195.8
[M]- 416.19171 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