CID 146026994

Tabernanthalog

Structural Information

Molecular Formula

C₁₄H₁₈N₂O

SMILES

CN1CCC2=C(CC1)NC3=C2C=CC(=C3)OC

InChI

InChI=1S/C14H18N2O/c1-16-7-5-12-11-4-3-10(17-2)9-14(11)15-13(12)6-8-16/h3-4,9,15H,5-8H2,1-2H3

InChIKey

FNGNYGCPNKZYOG-UHFFFAOYSA-N

Compound name

8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 230.1419 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.14918	150.9
[M+Na]+	253.13112	159.2
[M-H]-	229.13462	154.2
[M+NH4]+	248.17572	169.0
[M+K]+	269.10506	157.8
[M+H-H2O]+	213.13916	144.3
[M+HCOO]-	275.14010	168.5
[M+CH3COO]-	289.15575	162.6
[M+Na-2H]-	251.11657	155.9
[M]+	230.14135	148.3
[M]-	230.14245	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe