CID 198747

Osemozotan hcl

Structural Information

Molecular Formula
C19H21NO5
SMILES
C1[C@@H](OC2=CC=CC=C2O1)CNCCCOC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C19H21NO5/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17/h1-2,4-7,10,15,20H,3,8-9,11-13H2/t15-/m0/s1
InChIKey
MEEQBDCQPIZMLY-HNNXBMFYSA-N
Compound name
3-(1,3-benzodioxol-5-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

34
References

973
Patents

343.14197 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14925 180.7
[M+Na]+ 366.13119 193.3
[M+NH4]+ 361.17579 188.6
[M+K]+ 382.10513 188.8
[M-H]- 342.13469 190.5
[M+Na-2H]- 364.11664 183.9
[M]+ 343.14142 185.3
[M]- 343.14252 185.3
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