CID 3039933

Sad 108a

Structural Information

Molecular Formula
C14H18N2O5S2
SMILES
CS(=O)(=O)C1=C[N+](=CC=C1)COC[N+]2=CC=CC(=C2)S(=O)(=O)C
InChI
InChI=1S/C14H18N2O5S2/c1-22(17,18)13-5-3-7-15(9-13)11-21-12-16-8-4-6-14(10-16)23(2,19)20/h3-10H,11-12H2,1-2H3/q+2
InChIKey
HPHMWYAGWQIRPP-UHFFFAOYSA-N
Compound name
3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.0657 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07298 178.4
[M+Na]+ 381.05492 186.4
[M-H]- 357.05842 183.1
[M+NH4]+ 376.09952 188.0
[M+K]+ 397.02886 170.3
[M+H-H2O]+ 341.06296 175.3
[M+HCOO]- 403.06390 187.5
[M+CH3COO]- 417.07955 192.3
[M+Na-2H]- 379.04037 188.0
[M]+ 358.06515 180.7
[M]- 358.06625 180.7
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.