CID 31843

N-methyldesloratadine

Structural Information

Molecular Formula
C20H21ClN2
SMILES
CN1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1
InChI
InChI=1S/C20H21ClN2/c1-23-11-8-14(9-12-23)19-18-7-6-17(21)13-16(18)5-4-15-3-2-10-22-20(15)19/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKey
VLXSCTINYKDTKR-UHFFFAOYSA-N
Compound name
13-chloro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

128
Patents

324.1393 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14658 177.7
[M+Na]+ 347.12852 185.3
[M-H]- 323.13202 183.1
[M+NH4]+ 342.17312 191.4
[M+K]+ 363.10246 180.9
[M+H-H2O]+ 307.13656 168.4
[M+HCOO]- 369.13750 186.9
[M+CH3COO]- 383.15315 186.7
[M+Na-2H]- 345.11397 180.6
[M]+ 324.13875 171.6
[M]- 324.13985 171.6
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