PubChemLite - Hexamidine (C20H26N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=N)N)OCCCCCCOC2=CC=C(C=C2)C(=N)N

InChI

InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)

InChIKey

OQLKNTOKMBVBKV-UHFFFAOYSA-N

Compound name

4-[6-(4-carbamimidoylphenoxy)hexoxy]benzenecarboximidamide

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]+	355.21285	185.7
[M+Na]+	377.19479	187.7
[M-H]-	353.19829	190.4
[M+NH4]+	372.23939	196.1
[M+K]+	393.16873	183.3
[M+H-H2O]+	337.20283	175.8
[M+HCOO]-	399.20377	209.5
[M+CH3COO]-	413.21942	226.1
[M+Na-2H]-	375.18024	186.4
[M]+	354.20502	182.9
[M]-	354.20612	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.21285

185.7

[M+Na]+

377.19479

187.7

[M-H]-

353.19829

190.4

[M+NH4]+

372.23939

196.1

[M+K]+

393.16873

183.3

[M+H-H2O]+

337.20283

175.8

[M+HCOO]-

399.20377

209.5

[M+CH3COO]-

413.21942

226.1

[M+Na-2H]-

375.18024

186.4

[M]+

354.20502

182.9

[M]-

354.20612

182.9

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

Hexamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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