CID 158784

Aplindore

Structural Information

Molecular Formula
C18H18N2O3
SMILES
C1[C@@H](OC2=C(O1)C=CC3=C2CC(=O)N3)CNCC4=CC=CC=C4
InChI
InChI=1S/C18H18N2O3/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12/h1-7,13,19H,8-11H2,(H,20,21)/t13-/m0/s1
InChIKey
DYJIKHYBKVODAC-ZDUSSCGKSA-N
Compound name
(2S)-2-[(benzylamino)methyl]-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-e]indol-8-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1560
Patents

310.13174 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 169.4
[M+Na]+ 333.120958 175.7
[M-H]- 309.124464 175.9
[M+NH4]+ 328.165563 182.6
[M+K]+ 349.094898 172.2
[M+H-H2O]+ 293.129000 161.2
[M+HCOO]- 355.129941 185.5
[M+CH3COO]- 369.145591 179.7
[M+Na-2H]- 331.106406 174.8
[M]+ 310.13119142 167.9
[M]- 310.13228858 167.9
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