PubChemLite - 71550-47-5 (C23H18F6O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C=C(C=C1)C(C2=CC(=C(C=C2)C(=O)OCC)C(=O)O)(C(F)(F)F)C(F)(F)F)C(=O)O

InChI

InChI=1S/C23H18F6O8/c1-3-36-19(34)13-7-5-11(9-15(13)17(30)31)21(22(24,25)26,23(27,28)29)12-6-8-14(20(35)37-4-2)16(10-12)18(32)33/h5-10H,3-4H2,1-2H3,(H,30,31)(H,32,33)

InChIKey

NTPCDVSNKHWARH-UHFFFAOYSA-N

Compound name

5-[2-(3-carboxy-4-ethoxycarbonylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethoxycarbonylbenzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	537.09788	210.6
[M+Na]+	559.07982	216.3
[M-H]-	535.08332	207.1
[M+NH4]+	554.12442	214.0
[M+K]+	575.05376	214.3
[M+H-H2O]+	519.08786	198.7
[M+HCOO]-	581.08880	216.1
[M+CH3COO]-	595.10445	240.6
[M+Na-2H]-	557.06527	207.7
[M]+	536.09005	207.8
[M]-	536.09115	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.09788

210.6

[M+Na]+

559.07982

216.3

[M-H]-

535.08332

207.1

[M+NH4]+

554.12442

214.0

[M+K]+

575.05376

214.3

[M+H-H2O]+

519.08786

198.7

[M+HCOO]-

581.08880

216.1

[M+CH3COO]-

595.10445

240.6

[M+Na-2H]-

557.06527

207.7

[M]+

536.09005

207.8

[M]-

536.09115

207.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

71550-47-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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