CID 27551

15918-75-9

Structural Information

Molecular Formula

C₁₄H₁₈N₂

SMILES

CN1CCC2=C(CC1)N(C3=CC=CC=C23)C

InChI

InChI=1S/C14H18N2/c1-15-9-7-12-11-5-3-4-6-13(11)16(2)14(12)8-10-15/h3-6H,7-10H2,1-2H3

InChIKey

QZKMZMYWNBQFQN-UHFFFAOYSA-N

Compound name

3,6-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.147 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]+	215.15428	147.0
[M+Na]+	237.13622	155.9
[M-H]-	213.13972	151.6
[M+NH4]+	232.18082	166.5
[M+K]+	253.11016	154.5
[M+H-H2O]+	197.14426	140.3
[M+HCOO]-	259.14520	165.9
[M+CH3COO]-	273.16085	159.5
[M+Na-2H]-	235.12167	152.3
[M]+	214.14645	144.8
[M]-	214.14755	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe