PubChemLite - 124474-47-1 (C22H27F3N3OS2)

Structural Information

Molecular Formula

SMILES

CCCCCCSSCC1=[N+](C=CC(=C1C)OC)C2=NC3=C(N2)C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C22H27F3N3OS2/c1-4-5-6-7-12-30-31-14-19-15(2)20(29-3)10-11-28(19)21-26-17-9-8-16(22(23,24)25)13-18(17)27-21/h8-11,13H,4-7,12,14H2,1-3H3,(H,26,27)/q+1

InChIKey

BXKNXOMETHSJSS-UHFFFAOYSA-N

Compound name

2-[2-[(hexyldisulfanyl)methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-6-(trifluoromethyl)-1H-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]+	471.16203	204.1
[M+Na]+	493.14397	213.9
[M-H]-	469.14747	203.1
[M+NH4]+	488.18857	212.2
[M+K]+	509.11791	198.9
[M+H-H2O]+	453.15201	196.1
[M+HCOO]-	515.15295	207.7
[M+CH3COO]-	529.16860	224.5
[M+Na-2H]-	491.12942	203.6
[M]+	470.15420	207.9
[M]-	470.15530	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.16203

204.1

[M+Na]+

493.14397

213.9

[M-H]-

469.14747

203.1

[M+NH4]+

488.18857

212.2

[M+K]+

509.11791

198.9

[M+H-H2O]+

453.15201

196.1

[M+HCOO]-

515.15295

207.7

[M+CH3COO]-

529.16860

224.5

[M+Na-2H]-

491.12942

203.6

[M]+

470.15420

207.9

[M]-

470.15530

207.9

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

124474-47-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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