CID 265507

26558-07-6

Structural Information

Molecular Formula
C11H12N2O4S2
SMILES
C1=NC2=C(N1)C(=O)C(=C(C2=O)SCCO)SCCO
InChI
InChI=1S/C11H12N2O4S2/c14-1-3-18-10-8(16)6-7(13-5-12-6)9(17)11(10)19-4-2-15/h5,14-15H,1-4H2,(H,12,13)
InChIKey
CJVWPQABKJLKAK-UHFFFAOYSA-N
Compound name
5,6-bis(2-hydroxyethylsulfanyl)-1H-benzimidazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.02383 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.03111 161.5
[M+Na]+ 323.01305 170.7
[M-H]- 299.01655 159.4
[M+NH4]+ 318.05765 176.0
[M+K]+ 338.98699 164.0
[M+H-H2O]+ 283.02109 156.6
[M+HCOO]- 345.02203 168.1
[M+CH3COO]- 359.03768 192.9
[M+Na-2H]- 320.99850 160.4
[M]+ 300.02328 165.1
[M]- 300.02438 165.1
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

No patent data available for this compound.