PubChemLite - 1,3-diethyl-2-methyl-5-[(perfluorohexyl)sulfonyl]-1h-benzimidazolium 4-methylbenzenesulfonate (C18H17F13N2O2S)

Structural Information

Molecular Formula

SMILES

CCN1C(N(C2=C1C=CC(=C2)S(=O)(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC)C

InChI

InChI=1S/C18H17F13N2O2S/c1-4-32-9(3)33(5-2)12-8-10(6-7-11(12)32)36(34,35)18(30,31)16(25,26)14(21,22)13(19,20)15(23,24)17(27,28)29/h6-9H,4-5H2,1-3H3

InChIKey

RQPOMTOJHAHRCC-UHFFFAOYSA-N

Compound name

1,3-diethyl-2-methyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)-2H-benzimidazole

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]+	573.08758	220.8
[M+Na]+	595.06952	230.2
[M-H]-	571.07302	208.5
[M+NH4]+	590.11412	225.5
[M+K]+	611.04346	224.6
[M+H-H2O]+	555.07756	206.1
[M+HCOO]-	617.07850	211.1
[M+CH3COO]-	631.09415	248.5
[M+Na-2H]-	593.05497	221.2
[M]+	572.07975	207.0
[M]-	572.08085	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.08758

220.8

[M+Na]+

595.06952

230.2

[M-H]-

571.07302

208.5

[M+NH4]+

590.11412

225.5

[M+K]+

611.04346

224.6

[M+H-H2O]+

555.07756

206.1

[M+HCOO]-

617.07850

211.1

[M+CH3COO]-

631.09415

248.5

[M+Na-2H]-

593.05497

221.2

[M]+

572.07975

207.0

[M]-

572.08085

207.0

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

1,3-diethyl-2-methyl-5-[(perfluorohexyl)sulfonyl]-1h-benzimidazolium 4-methylbenzenesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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