CID 44269451

Qr36464zad

Structural Information

Molecular Formula

C₁₂H₉FN₂

SMILES

CC1=NC=CC2=C1NC3=C2C=C(C=C3)F

InChI

InChI=1S/C12H9FN2/c1-7-12-9(4-5-14-7)10-6-8(13)2-3-11(10)15-12/h2-6,15H,1H3

InChIKey

SXFHVXCWQOKTFY-UHFFFAOYSA-N

Compound name

6-fluoro-1-methyl-9H-pyrido[3,4-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 200.07498 Da
Monoisotopic Mass: 3.7
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]+	201.08226	139.9
[M+Na]+	223.06420	152.5
[M-H]-	199.06770	141.3
[M+NH4]+	218.10880	160.4
[M+K]+	239.03814	146.4
[M+H-H2O]+	183.07224	132.2
[M+HCOO]-	245.07318	160.3
[M+CH3COO]-	259.08883	153.5
[M+Na-2H]-	221.04965	147.7
[M]+	200.07443	140.0
[M]-	200.07553	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe