CID 157919

Lubazodone

Structural Information

Molecular Formula

C₁₄H₁₈FNO₂

SMILES

C1CC2=C(C=CC(=C2C1)F)OC[C@@H]3CNCCO3

InChI

InChI=1S/C14H18FNO2/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10/h4-5,10,16H,1-3,6-9H2/t10-/m0/s1

InChIKey

HTODIQZHVCHVGM-JTQLQIEISA-N

Compound name

(2S)-2-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxymethyl]morpholine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 657
Patents: 251.13216 Da
Monoisotopic Mass: 2.1
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]+	252.13944	155.9
[M+Na]+	274.12138	161.2
[M-H]-	250.12488	159.0
[M+NH4]+	269.16598	172.1
[M+K]+	290.09532	158.0
[M+H-H2O]+	234.12942	147.6
[M+HCOO]-	296.13036	170.7
[M+CH3COO]-	310.14601	166.3
[M+Na-2H]-	272.10683	158.4
[M]+	251.13161	150.6
[M]-	251.13271	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe