CID 386591

Nsc679042

Structural Information

Molecular Formula
C11H12N2O6S2
SMILES
C1COS(=O)(=O)C(S(=O)(=O)O1)CC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C11H12N2O6S2/c14-20(15)11(21(16,17)19-6-5-18-20)7-10-12-8-3-1-2-4-9(8)13-10/h1-4,11H,5-7H2,(H,12,13)
InChIKey
KRVRADXBNMEUPR-UHFFFAOYSA-N
Compound name
3-(1H-benzimidazol-2-ylmethyl)-1,5,2,4-dioxadithiepane 2,2,4,4-tetraoxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

332.01367 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.02095 168.0
[M+Na]+ 355.00289 177.0
[M-H]- 331.00639 174.0
[M+NH4]+ 350.04749 181.7
[M+K]+ 370.97683 178.5
[M+H-H2O]+ 315.01093 162.1
[M+HCOO]- 377.01187 176.6
[M+CH3COO]- 391.02752 178.4
[M+Na-2H]- 352.98834 172.6
[M]+ 332.01312 170.1
[M]- 332.01422 170.1
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

patents stripe