CID 462614

Chembl89903

Structural Information

Molecular Formula
C18H14N2O4S2
SMILES
C1=CN=CC=C1C(=O)OCC2=CC=C(SS2)COC(=O)C3=CC=NC=C3
InChI
InChI=1S/C18H14N2O4S2/c21-17(13-3-7-19-8-4-13)23-11-15-1-2-16(26-25-15)12-24-18(22)14-5-9-20-10-6-14/h1-10H,11-12H2
InChIKey
ZZRMQEPRWKJOKB-UHFFFAOYSA-N
Compound name
[6-(pyridine-4-carbonyloxymethyl)dithiin-3-yl]methyl pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
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

patents stripe