PubChemLite - Chlorhexidine (C22H30Cl2N10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N)N)N)/N)Cl

InChI

InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)

InChIKey

GHXZTYHSJHQHIJ-UHFFFAOYSA-N

Compound name

(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine

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]+	505.21048	228.9
[M+Na]+	527.19242	229.3
[M-H]-	503.19592	236.8
[M+NH4]+	522.23702	235.6
[M+K]+	543.16636	225.4
[M+H-H2O]+	487.20046	218.6
[M+HCOO]-	549.20140	251.0
[M+CH3COO]-	563.21705	268.3
[M+Na-2H]-	525.17787	227.1
[M]+	504.20265	226.9
[M]-	504.20375	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.21048

228.9

[M+Na]+

527.19242

229.3

[M-H]-

503.19592

236.8

[M+NH4]+

522.23702

235.6

[M+K]+

543.16636

225.4

[M+H-H2O]+

487.20046

218.6

[M+HCOO]-

549.20140

251.0

[M+CH3COO]-

563.21705

268.3

[M+Na-2H]-

525.17787

227.1

[M]+

504.20265

226.9

[M]-

504.20375

226.9

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

Chlorhexidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe