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]+ 297.03621 157.4
[M+Na]+ 319.01815 163.2
[M-H]- 295.02165 149.4
[M+NH4]+ 314.06275 176.5
[M+K]+ 334.99209 158.1
[M+H-H2O]+ 279.02619 153.4
[M+HCOO]- 341.02713 154.2
[M+CH3COO]- 355.04278 164.5
[M+Na-2H]- 317.00360 169.6
[M]+ 296.02838 160.1
[M]- 296.02948 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.