CID 38455

40380-24-3

Structural Information

Molecular Formula
C14H16N2O3S2
SMILES
CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CC=CC=C3)C)CO
InChI
InChI=1S/C14H16N2O3S2/c1-15-12(19)14(9-17)16(2)11(18)13(15,20-21-14)8-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3
InChIKey
SJRIMIDQFZMJPZ-UHFFFAOYSA-N
Compound name
1-benzyl-4-(hydroxymethyl)-5,7-dimethyl-2,3-dithia-5,7-diazabicyclo[2.2.2]octane-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

62
Patents

324.06024 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06752 166.5
[M+Na]+ 347.04946 173.3
[M-H]- 323.05296 161.4
[M+NH4]+ 342.09406 186.2
[M+K]+ 363.02340 169.5
[M+H-H2O]+ 307.05750 161.5
[M+HCOO]- 369.05844 165.1
[M+CH3COO]- 383.07409 174.5
[M+Na-2H]- 345.03491 176.9
[M]+ 324.05969 173.5
[M]- 324.06079 173.5
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