CID 338217

76486-41-4

Structural Information

Molecular Formula
C18H27N3O6S3
SMILES
CC(=O)SCCCN1C(=O)N(C(=O)N(C1=O)CCCSC(=O)C)CCCSC(=O)C
InChI
InChI=1S/C18H27N3O6S3/c1-13(22)28-10-4-7-19-16(25)20(8-5-11-29-14(2)23)18(27)21(17(19)26)9-6-12-30-15(3)24/h4-12H2,1-3H3
InChIKey
JZMSBNFUCLQRTP-UHFFFAOYSA-N
Compound name
S-[3-[3,5-bis(3-acetylsulfanylpropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

477.1062 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.11348 200.3
[M+Na]+ 500.09542 206.0
[M-H]- 476.09892 198.1
[M+NH4]+ 495.14002 204.9
[M+K]+ 516.06936 197.7
[M+H-H2O]+ 460.10346 192.3
[M+HCOO]- 522.10440 200.3
[M+CH3COO]- 536.12005 232.0
[M+Na-2H]- 498.08087 194.4
[M]+ 477.10565 209.9
[M]- 477.10675 209.9
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.