PubChemLite - 21527-78-6 (C25H27Cl4N4)

Structural Information

Molecular Formula

SMILES

CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl

InChI

InChI=1S/C25H27Cl4N4/c1-5-30-20-12-16(26)17(27)13-21(20)31(6-2)24(30)10-9-11-25-32(7-3)22-14-18(28)19(29)15-23(22)33(25)8-4/h9-15H,5-8H2,1-4H3/q+1

InChIKey

XKWQNWOHLZAFPS-UHFFFAOYSA-N

Compound name

5,6-dichloro-2-[3-(5,6-dichloro-1,3-diethylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1,3-diethylbenzimidazole

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]+	524.10628	232.8
[M+Na]+	546.08822	244.3
[M-H]-	522.09172	232.4
[M+NH4]+	541.13282	241.0
[M+K]+	562.06216	229.5
[M+H-H2O]+	506.09626	224.7
[M+HCOO]-	568.09720	227.2
[M+CH3COO]-	582.11285	237.4
[M+Na-2H]-	544.07367	225.0
[M]+	523.09845	238.4
[M]-	523.09955	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.10628

232.8

[M+Na]+

546.08822

244.3

[M-H]-

522.09172

232.4

[M+NH4]+

541.13282

241.0

[M+K]+

562.06216

229.5

[M+H-H2O]+

506.09626

224.7

[M+HCOO]-

568.09720

227.2

[M+CH3COO]-

582.11285

237.4

[M+Na-2H]-

544.07367

225.0

[M]+

523.09845

238.4

[M]-

523.09955

238.4

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

21527-78-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe