PubChemLite - 4-chloroloratadine (C22H22Cl2N2O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCC(=C2C3=C(CCC4=C(C=CN=C42)Cl)C=C(C=C3)Cl)CC1

InChI

InChI=1S/C22H22Cl2N2O2/c1-2-28-22(27)26-11-8-14(9-12-26)20-17-6-4-16(23)13-15(17)3-5-18-19(24)7-10-25-21(18)20/h4,6-7,10,13H,2-3,5,8-9,11-12H2,1H3

InChIKey

LOTMYBFPXGPIDD-UHFFFAOYSA-N

Compound name

ethyl 4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

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]+	417.11311	195.3
[M+Na]+	439.09505	203.8
[M-H]-	415.09855	200.1
[M+NH4]+	434.13965	206.3
[M+K]+	455.06899	200.2
[M+H-H2O]+	399.10309	185.8
[M+HCOO]-	461.10403	199.0
[M+CH3COO]-	475.11968	203.1
[M+Na-2H]-	437.08050	195.4
[M]+	416.10528	193.0
[M]-	416.10638	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.11311

195.3

[M+Na]+

439.09505

203.8

[M-H]-

415.09855

200.1

[M+NH4]+

434.13965

206.3

[M+K]+

455.06899

200.2

[M+H-H2O]+

399.10309

185.8

[M+HCOO]-

461.10403

199.0

[M+CH3COO]-

475.11968

203.1

[M+Na-2H]-

437.08050

195.4

[M]+

416.10528

193.0

[M]-

416.10638

193.0

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

4-chloroloratadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe