CID 64148

Tetramethylenedisulfotetramine

Structural Information

Molecular Formula
C4H8N4O4S2
SMILES
C1N2CN3CN(S2(=O)=O)CN1S3(=O)=O
InChI
InChI=1S/C4H8N4O4S2/c9-13(10)5-1-6-3-8(13)4-7(2-5)14(6,11)12/h1-4H2
InChIKey
AGGKEGLBGGJEBZ-UHFFFAOYSA-N
Compound name
2lambda6,6lambda6-dithia-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane 2,2,6,6-tetraoxide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

157
References

19106
Patents

239.9987 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.00598 140.5
[M+Na]+ 262.98792 148.5
[M-H]- 238.99142 130.6
[M+NH4]+ 258.03252 162.1
[M+K]+ 278.96186 147.6
[M+H-H2O]+ 222.99596 136.1
[M+HCOO]- 284.99690 137.3
[M+CH3COO]- 299.01255 149.3
[M+Na-2H]- 260.97337 155.3
[M]+ 239.99815 148.6
[M]- 239.99925 148.6
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