CID 462633

Chembl89559

Structural Information

Molecular Formula
C11H10N2O4S2
SMILES
C1=CC(=NC=C1[N+](=O)[O-])OCC2=CC=C(SS2)CO
InChI
InChI=1S/C11H10N2O4S2/c14-6-9-2-3-10(19-18-9)7-17-11-4-1-8(5-12-11)13(15)16/h1-5,14H,6-7H2
InChIKey
SSXMUMZCUUXBCL-UHFFFAOYSA-N
Compound name
[6-[(5-nitropyridin-2-yl)oxymethyl]dithiin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.0082 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.01548 157.8
[M+Na]+ 320.99742 163.5
[M-H]- 297.00092 161.3
[M+NH4]+ 316.04202 170.2
[M+K]+ 336.97136 154.0
[M+H-H2O]+ 281.00546 154.4
[M+HCOO]- 343.00640 169.5
[M+CH3COO]- 357.02205 189.7
[M+Na-2H]- 318.98287 162.0
[M]+ 298.00765 157.1
[M]- 298.00875 157.1
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.