CID 3936

Liranaftate

Structural Information

Molecular Formula

C₁₈H₂₀N₂O₂S

SMILES

CN(C1=NC(=CC=C1)OC)C(=S)OC2=CC3=C(CCCC3)C=C2

InChI

InChI=1S/C18H20N2O2S/c1-20(16-8-5-9-17(19-16)21-2)18(23)22-15-11-10-13-6-3-4-7-14(13)12-15/h5,8-12H,3-4,6-7H2,1-2H3

InChIKey

VPHPQNGOVQYUMG-UHFFFAOYSA-N

Compound name

O-(5,6,7,8-tetrahydronaphthalen-2-yl) N-(6-methoxy-2-pyridinyl)-N-methylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 24
References: 731
Patents: 328.12454 Da
Monoisotopic Mass: 4.9
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]+	329.131816	175.2
[M+Na]+	351.113758	180.5
[M-H]-	327.117264	181.8
[M+NH4]+	346.158363	189.3
[M+K]+	367.087698	176.9
[M+H-H2O]+	311.121800	166.1
[M+HCOO]-	373.122741	189.8
[M+CH3COO]-	387.138391	211.9
[M+Na-2H]-	349.099206	177.4
[M]+	328.12399142	177.0
[M]-	328.12508858	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe