CID 389912

Nsc686563

Structural Information

Molecular Formula
C14H18N2O12S4
SMILES
C1COS(=O)(=O)C(S(=O)(=O)O1)CCOS(=O)(=O)C(CC2=NC3=CC=CC=C3N2)S(=O)(=O)O
InChI
InChI=1S/C14H18N2O12S4/c17-29(18,19)14(9-12-15-10-3-1-2-4-11(10)16-12)32(24,25)26-6-5-13-30(20,21)27-7-8-28-31(13,22)23/h1-4,13-14H,5-9H2,(H,15,16)(H,17,18,19)
InChIKey
CAKOYZAADQWXFE-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-yl)-1-[2-(2,2,4,4-tetraoxo-1,5,2,4-dioxadithiepan-3-yl)ethoxysulfonyl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.97424 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.98152 219.5
[M+Na]+ 556.96346 220.6
[M-H]- 532.96696 219.1
[M+NH4]+ 552.00806 221.9
[M+K]+ 572.93740 222.4
[M+H-H2O]+ 516.97150 215.3
[M+HCOO]- 578.97244 213.6
[M+CH3COO]- 592.98809 224.7
[M+Na-2H]- 554.94891 229.5
[M]+ 533.97369 220.6
[M]- 533.97479 220.6
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.