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-methoxypyridin-2-yl)-N-methylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

790
Patents

328.12454 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13182 175.2
[M+Na]+ 351.11376 180.5
[M-H]- 327.11726 181.8
[M+NH4]+ 346.15836 189.3
[M+K]+ 367.08770 176.9
[M+H-H2O]+ 311.12180 166.1
[M+HCOO]- 373.12274 189.8
[M+CH3COO]- 387.13839 211.9
[M+Na-2H]- 349.09921 177.4
[M]+ 328.12399 177.0
[M]- 328.12509 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe