CID 9909113

Bts-79018

Structural Information

Molecular Formula
C22H27ClN2O3
SMILES
COC1=CC=CC=C1N2CCC(CC2)CNC[C@H]3COC4=C(O3)C=C(C=C4)Cl
InChI
InChI=1S/C22H27ClN2O3/c1-26-20-5-3-2-4-19(20)25-10-8-16(9-11-25)13-24-14-18-15-27-21-7-6-17(23)12-22(21)28-18/h2-7,12,16,18,24H,8-11,13-15H2,1H3/t18-/m0/s1
InChIKey
QHLRKDSRGUZHSH-SFHVURJKSA-N
Compound name
N-[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-[1-(2-methoxyphenyl)piperidin-4-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

402.17102 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.178296 199.0
[M+Na]+ 425.160238 203.1
[M-H]- 401.163744 207.4
[M+NH4]+ 420.204843 206.6
[M+K]+ 441.134178 199.3
[M+H-H2O]+ 385.168280 188.0
[M+HCOO]- 447.169221 208.0
[M+CH3COO]- 461.184871 206.6
[M+Na-2H]- 423.145686 201.1
[M]+ 402.17047142 198.7
[M]- 402.17156858 198.7
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