CID 27543

15918-70-4

Structural Information

Molecular Formula

C₁₄H₁₈N₂O

SMILES

CN1C2=C(CCNCC2)C3=C1C=CC(=C3)OC

InChI

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

InChIKey

KOSKDCNBMSADMZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.1419 Da
Monoisotopic Mass: 1.9
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]+	231.149176	150.9
[M+Na]+	253.131118	159.2
[M-H]-	229.134624	154.2
[M+NH4]+	248.175723	169.0
[M+K]+	269.105058	157.8
[M+H-H2O]+	213.139160	144.3
[M+HCOO]-	275.140101	168.5
[M+CH3COO]-	289.155751	162.6
[M+Na-2H]-	251.116566	155.9
[M]+	230.14135142	148.3
[M]-	230.14244858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe