9-(perfluoromethoxy)perfluorononane sulfonic acid (C10HF21O4S)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C10HF21O4S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)36(32,33)34)2(13,14)4(17,18)6(21,22)8(25,26)35-10(29,30)31/h(H,32,33,34)

InChIKey

DQMPKXXBBWGASB-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-(trifluoromethoxy)nonane-1-sulfonic 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]+	616.933276	178.7
[M+Na]+	638.915218	180.6
[M-H]-	614.918724	188.4
[M+NH4]+	633.959823	189.6
[M+K]+	654.889158	192.4
[M+H-H2O]+	598.923260	165.1
[M+HCOO]-	660.924201	197.9
[M+CH3COO]-	674.939851	246.8
[M+Na-2H]-	636.900666	178.2
[M]+	615.92545142	180.0
[M]-	615.92654858	180.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.933276

178.7

[M+Na]+

638.915218

180.6

[M-H]-

614.918724

188.4

[M+NH4]+

633.959823

189.6

[M+K]+

654.889158

192.4

[M+H-H2O]+

598.923260

165.1

[M+HCOO]-

660.924201

197.9

[M+CH3COO]-

674.939851

246.8

[M+Na-2H]-

636.900666

178.2

[M]+

615.92545142

180.0

[M]-

615.92654858

180.0

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

9-(perfluoromethoxy)perfluorononane sulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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