CID 26987

Clemastine

Structural Information

Molecular Formula
C21H26ClNO
SMILES
C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C
InChI
InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
InChIKey
YNNUSGIPVFPVBX-NHCUHLMSSA-N
Compound name
(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

471
References

33626
Patents

343.1703 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17758 185.8
[M+Na]+ 366.15952 191.5
[M-H]- 342.16302 193.1
[M+NH4]+ 361.20412 200.0
[M+K]+ 382.13346 184.9
[M+H-H2O]+ 326.16756 176.8
[M+HCOO]- 388.16850 199.6
[M+CH3COO]- 402.18415 210.2
[M+Na-2H]- 364.14497 186.3
[M]+ 343.16975 186.9
[M]- 343.17085 186.9
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