CID 27552

15918-85-1

Structural Information

Molecular Formula

C₁₂H₁₃FN₂

SMILES

C1CNCCC2=C1C3=C(N2)C=CC(=C3)F

InChI

InChI=1S/C12H13FN2/c13-8-1-2-11-10(7-8)9-3-5-14-6-4-12(9)15-11/h1-2,7,14-15H,3-6H2

InChIKey

PAOLJJUVRCDQAE-UHFFFAOYSA-N

Compound name

9-fluoro-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.10628 Da
Monoisotopic Mass: 2.0
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]+	205.113556	139.9
[M+Na]+	227.095498	148.0
[M-H]-	203.099004	140.6
[M+NH4]+	222.140103	158.1
[M+K]+	243.069438	145.2
[M+H-H2O]+	187.103540	133.0
[M+HCOO]-	249.104481	155.8
[M+CH3COO]-	263.120131	151.2
[M+Na-2H]-	225.080946	145.8
[M]+	204.10573142	132.4
[M]-	204.10682858	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe