PubChemLite - 271794-15-1 (C15H5F17O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1OC(=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F)S(=O)(=O)O

InChI

InChI=1S/C15H5F17O4S/c16-9(12(21,22)23,13(24,25)26)7(10(17,14(27,28)29)15(30,31)32)8(11(18,19)20)36-5-1-3-6(4-2-5)37(33,34)35/h1-4H,(H,33,34,35)

InChIKey

QGTOYUMAYUVGTO-UHFFFAOYSA-N

Compound name

4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzenesulfonic 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]+	604.97098	180.9
[M+Na]+	626.95292	186.6
[M-H]-	602.95642	189.4
[M+NH4]+	621.99752	192.4
[M+K]+	642.92686	193.3
[M+H-H2O]+	586.96096	193.1
[M+HCOO]-	648.96190	200.4
[M+CH3COO]-	662.97755	243.8
[M+Na-2H]-	624.93837	211.0
[M]+	603.96315	180.1
[M]-	603.96425	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.97098

180.9

[M+Na]+

626.95292

186.6

[M-H]-

602.95642

189.4

[M+NH4]+

621.99752

192.4

[M+K]+

642.92686

193.3

[M+H-H2O]+

586.96096

193.1

[M+HCOO]-

648.96190

200.4

[M+CH3COO]-

662.97755

243.8

[M+Na-2H]-

624.93837

211.0

[M]+

603.96315

180.1

[M]-

603.96425

180.1

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

271794-15-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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