PubChemLite - Calmidazolium (C31H23Cl6N2O)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl

InChI

InChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1

InChIKey

CTKNMSVWMRRCPW-UHFFFAOYSA-N

Compound name

1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium

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]+	650.00142	243.0
[M+Na]+	671.98336	247.3
[M-H]-	647.98686	244.9
[M+NH4]+	667.02796	242.7
[M+K]+	687.95730	237.5
[M+H-H2O]+	631.99140	231.9
[M+HCOO]-	693.99234	229.3
[M+CH3COO]-	708.00799	243.2
[M+Na-2H]-	669.96881	233.8
[M]+	648.99359	243.9
[M]-	648.99469	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.00142

243.0

[M+Na]+

671.98336

247.3

[M-H]-

647.98686

244.9

[M+NH4]+

667.02796

242.7

[M+K]+

687.95730

237.5

[M+H-H2O]+

631.99140

231.9

[M+HCOO]-

693.99234

229.3

[M+CH3COO]-

708.00799

243.2

[M+Na-2H]-

669.96881

233.8

[M]+

648.99359

243.9

[M]-

648.99469

243.9

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

Calmidazolium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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