CID 6912085

55425-27-9

Structural Information

Molecular Formula
C21H23N2O6S2Se2
SMILES
C1=CC=C2C(=C1)N(C(=CC3=[N+](C4=CC=CC=C4[Se]3)CCCS(=O)(=O)O)[Se]2)CCCS(=O)(=O)O
InChI
InChI=1S/C21H22N2O6S2Se2/c24-30(25,26)13-5-11-22-16-7-1-3-9-18(16)32-20(22)15-21-23(12-6-14-31(27,28)29)17-8-2-4-10-19(17)33-21/h1-4,7-10,15H,5-6,11-14H2,(H-,24,25,26,27,28,29)/p+1
InChIKey
BMDAIQGVFKHELU-UHFFFAOYSA-O
Compound name
3-[2-[[3-(3-sulfopropyl)-1,3-benzoselenazol-3-ium-2-yl]methylidene]-1,3-benzoselenazol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

622.9328 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.94008 240.6
[M+Na]+ 645.92202 247.1
[M-H]- 621.92552 243.3
[M+NH4]+ 640.96662 248.6
[M+K]+ 661.89596 234.6
[M+H-H2O]+ 605.93006 237.0
[M+HCOO]- 667.93100 244.9
[M+CH3COO]- 681.94665 223.1
[M+Na-2H]- 643.90747 242.9
[M]+ 622.93225 246.3
[M]- 622.93335 246.3
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.