Isoloratadine (C22H23ClN2O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCC(=CC1)C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl

InChI

InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-9,11,14,20H,2,5-6,10,12-13H2,1H3

InChIKey

ZORGYPXITGWTSB-UHFFFAOYSA-N

Compound name

ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3,6-dihydro-2H-pyridine-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]+	383.15208	190.2
[M+Na]+	405.13402	197.4
[M-H]-	381.13752	195.9
[M+NH4]+	400.17862	201.6
[M+K]+	421.10796	194.8
[M+H-H2O]+	365.14206	180.7
[M+HCOO]-	427.14300	199.5
[M+CH3COO]-	441.15865	198.6
[M+Na-2H]-	403.11947	192.4
[M]+	382.14425	188.2
[M]-	382.14535	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.15208

190.2

[M+Na]+

405.13402

197.4

[M-H]-

381.13752

195.9

[M+NH4]+

400.17862

201.6

[M+K]+

421.10796

194.8

[M+H-H2O]+

365.14206

180.7

[M+HCOO]-

427.14300

199.5

[M+CH3COO]-

441.15865

198.6

[M+Na-2H]-

403.11947

192.4

[M]+

382.14425

188.2

[M]-

382.14535

188.2

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

Isoloratadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe