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

1689
References

67176
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.