CID 198215

40380-25-4

Structural Information

Molecular Formula
C14H16N2O3S3
SMILES
CN1C(=O)C2(N(C(=O)C1(SSS2)CC3=CC=CC=C3)C)CO
InChI
InChI=1S/C14H16N2O3S3/c1-15-12(19)14(9-17)16(2)11(18)13(15,20-22-21-14)8-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3
InChIKey
AHWKVWYCCGUYET-UHFFFAOYSA-N
Compound name
1-benzyl-5-(hydroxymethyl)-6,8-dimethyl-2,3,4-trithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.03232 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.03960 193.1
[M+Na]+ 379.02154 198.5
[M-H]- 355.02504 190.3
[M+NH4]+ 374.06614 207.7
[M+K]+ 394.99548 195.4
[M+H-H2O]+ 339.02958 190.6
[M+HCOO]- 401.03052 188.2
[M+CH3COO]- 415.04617 197.3
[M+Na-2H]- 377.00699 199.3
[M]+ 356.03177 194.4
[M]- 356.03287 194.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.