CID 3957

Loratadine

Structural Information

Molecular Formula
C22H23ClN2O2
SMILES
CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
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/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
InChIKey
JCCNYMKQOSZNPW-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-ylidene)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1686
References

63802
Patents

382.1448 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15208 190.5
[M+Na]+ 405.13402 197.1
[M-H]- 381.13752 195.9
[M+NH4]+ 400.17862 201.8
[M+K]+ 421.10796 194.0
[M+H-H2O]+ 365.14206 181.0
[M+HCOO]- 427.14300 198.7
[M+CH3COO]- 441.15865 198.5
[M+Na-2H]- 403.11947 191.8
[M]+ 382.14425 186.5
[M]- 382.14535 186.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe