CID 365151

1,1-[di(3'-ammoniumcarboxy-5'-chloro-4'-methoxy)phenyl-2-(pentafluorophenyl)ethene

Structural Information

Molecular Formula
C24H13Cl2F5O6
SMILES
COC1=C(C=C(C=C1Cl)C(=CC2=C(C(=C(C(=C2F)F)F)F)F)C3=CC(=C(C(=C3)Cl)OC)C(=O)O)C(=O)O
InChI
InChI=1S/C24H13Cl2F5O6/c1-36-21-12(23(32)33)3-8(5-14(21)25)10(7-11-16(27)18(29)20(31)19(30)17(11)28)9-4-13(24(34)35)22(37-2)15(26)6-9/h3-7H,1-2H3,(H,32,33)(H,34,35)
InChIKey
RPZRZSYZYGSLFB-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-5-chloro-4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3-chloro-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.0009 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.00818 211.2
[M+Na]+ 584.99012 223.9
[M-H]- 560.99362 213.5
[M+NH4]+ 580.03472 216.8
[M+K]+ 600.96406 216.6
[M+H-H2O]+ 544.99816 200.5
[M+HCOO]- 606.99910 214.9
[M+CH3COO]- 621.01475 249.5
[M+Na-2H]- 582.97557 202.0
[M]+ 562.00035 215.9
[M]- 562.00145 215.9
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.