CID 462642

Chembl87119

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₄S₂

SMILES

C1=CC(=O)N(C=C1[N+](=O)[O-])CC2=CC=C(SS2)CO

InChI

InChI=1S/C11H10N2O4S2/c14-7-10-3-2-9(18-19-10)6-12-5-8(13(16)17)1-4-11(12)15/h1-5,14H,6-7H2

InChIKey

UQVUVEKAVNETTC-UHFFFAOYSA-N

Compound name

1-[[6-(hydroxymethyl)dithiin-3-yl]methyl]-5-nitropyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 298.0082 Da
Monoisotopic Mass: 0.1
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]+	299.01548	158.1
[M+Na]+	320.99742	164.9
[M-H]-	297.00092	162.0
[M+NH4]+	316.04202	170.7
[M+K]+	336.97136	154.8
[M+H-H2O]+	281.00546	155.0
[M+HCOO]-	343.00640	169.9
[M+CH3COO]-	357.02205	189.9
[M+Na-2H]-	318.98287	161.6
[M]+	298.00765	157.1
[M]-	298.00875	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe