CID 462615

Chembl88523

Structural Information

Molecular Formula
C18H14N2O4S2
SMILES
C1=CC(=CN=C1)C(=O)OCC2=CC=C(SS2)COC(=O)C3=CN=CC=C3
InChI
InChI=1S/C18H14N2O4S2/c21-17(13-3-1-7-19-9-13)23-11-15-5-6-16(26-25-15)12-24-18(22)14-4-2-8-20-10-14/h1-10H,11-12H2
InChIKey
YEGNHKYHQAUESA-UHFFFAOYSA-N
Compound name
[6-(pyridine-3-carbonyloxymethyl)dithiin-3-yl]methyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.0395 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.04678 184.6
[M+Na]+ 409.02872 190.6
[M-H]- 385.03222 190.6
[M+NH4]+ 404.07332 193.1
[M+K]+ 425.00266 184.8
[M+H-H2O]+ 369.03676 175.0
[M+HCOO]- 431.03770 194.0
[M+CH3COO]- 445.05335 193.0
[M+Na-2H]- 407.01417 185.8
[M]+ 386.03895 188.0
[M]- 386.04005 188.0
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

No patent data available for this compound.