CID 372720

Nsc648303

Structural Information

Molecular Formula
C11H13NO9S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)C2S(=O)(=O)OCCOS2(=O)=O
InChI
InChI=1S/C11H13NO9S3/c1-8-2-4-9(5-3-8)22(14,15)12-10(13)11-23(16,17)20-6-7-21-24(11,18)19/h2-5,11H,6-7H2,1H3,(H,12,13)
InChIKey
NHNCIJHSSINQEP-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)sulfonyl-2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.97525 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.98253 185.2
[M+Na]+ 421.96447 187.5
[M-H]- 397.96797 190.5
[M+NH4]+ 417.00907 194.2
[M+K]+ 437.93841 191.0
[M+H-H2O]+ 381.97251 179.4
[M+HCOO]- 443.97345 188.6
[M+CH3COO]- 457.98910 211.1
[M+Na-2H]- 419.94992 191.5
[M]+ 398.97470 185.3
[M]- 398.97580 185.3
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.