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
2
Annotation Hits

2
References

1528
Patents

310.13174 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13902 172.6
[M+Na]+ 333.12096 185.3
[M+NH4]+ 328.16556 180.7
[M+K]+ 349.09490 180.1
[M-H]- 309.12446 179.3
[M+Na-2H]- 331.10641 176.7
[M]+ 310.13119 176.2
[M]- 310.13229 176.2
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