PubChemLite - 5-[(heptadecafluorononenyl)oxy]-1,3-benzenedicarboxylic acid (C17H5F17O5)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C=C1C(=O)O)OC(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)F)C(=O)O

InChI

InChI=1S/C17H5F17O5/c18-7(8(19)39-6-2-4(9(35)36)1-5(3-6)10(37)38)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h1-3H,(H,35,36)(H,37,38)

InChIKey

ULSMOZVJXVYNDX-UHFFFAOYSA-N

Compound name

5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzene-1,3-dicarboxylic 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]+	612.99388	180.0
[M+Na]+	634.97582	186.6
[M-H]-	610.97932	191.7
[M+NH4]+	630.02042	192.6
[M+K]+	650.94976	193.4
[M+H-H2O]+	594.98386	172.1
[M+HCOO]-	656.98480	193.8
[M+CH3COO]-	671.00045	249.8
[M+Na-2H]-	632.96127	178.4
[M]+	611.98605	175.4
[M]-	611.98715	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.99388

180.0

[M+Na]+

634.97582

186.6

[M-H]-

610.97932

191.7

[M+NH4]+

630.02042

192.6

[M+K]+

650.94976

193.4

[M+H-H2O]+

594.98386

172.1

[M+HCOO]-

656.98480

193.8

[M+CH3COO]-

671.00045

249.8

[M+Na-2H]-

632.96127

178.4

[M]+

611.98605

175.4

[M]-

611.98715

175.4

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

5-[(heptadecafluorononenyl)oxy]-1,3-benzenedicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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