CID 90657891

3-benzyl-3,6 -disulfide-6-(hydroxymethyl)-dkp

Structural Information

Molecular Formula
C12H12N2O3S2
SMILES
C1=CC=C(C=C1)CC23C(=O)NC(C(=O)N2)(SS3)CO
InChI
InChI=1S/C12H12N2O3S2/c15-7-12-10(17)13-11(18-19-12,9(16)14-12)6-8-4-2-1-3-5-8/h1-5,15H,6-7H2,(H,13,17)(H,14,16)
InChIKey
POIIJAAGMGNXLO-UHFFFAOYSA-N
Compound name
1-benzyl-4-(hydroxymethyl)-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

296.02893 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.036206 157.4
[M+Na]+ 319.018148 163.2
[M-H]- 295.021654 149.4
[M+NH4]+ 314.062753 176.5
[M+K]+ 334.992088 158.1
[M+H-H2O]+ 279.026190 153.4
[M+HCOO]- 341.027131 154.2
[M+CH3COO]- 355.042781 164.5
[M+Na-2H]- 317.003596 169.6
[M]+ 296.02838142 160.1
[M]- 296.02947858 160.1
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.