CID 29566

Taurolidine

Structural Information

Molecular Formula
C7H16N4O4S2
SMILES
C1CS(=O)(=O)NCN1CN2CCS(=O)(=O)NC2
InChI
InChI=1S/C7H16N4O4S2/c12-16(13)3-1-10(5-8-16)7-11-2-4-17(14,15)9-6-11/h8-9H,1-7H2
InChIKey
AJKIRUJIDFJUKJ-UHFFFAOYSA-N
Compound name
4-[(1,1-dioxo-1,2,4-thiadiazinan-4-yl)methyl]-1,2,4-thiadiazinane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

353
References

5455
Patents

284.0613 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.068576 156.3
[M+Na]+ 307.050518 162.9
[M-H]- 283.054024 153.3
[M+NH4]+ 302.095123 169.0
[M+K]+ 323.024458 158.0
[M+H-H2O]+ 267.058560 150.4
[M+HCOO]- 329.059501 157.3
[M+CH3COO]- 343.075151 185.6
[M+Na-2H]- 305.035966 158.7
[M]+ 284.06075142 150.9
[M]- 284.06184858 150.9
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