CID 113905

Einecs 264-488-9

Structural Information

Molecular Formula
C28H27N2O4SSe
SMILES
COC1=CC2=C(C=C1)[N+](=C(C=C2)C=C3N=C4C=CC=CC4=[Se]3CCCS(=O)(=O)O)CC5=CC=CC=C5
InChI
InChI=1S/C28H26N2O4SSe/c1-34-24-14-15-26-22(18-24)12-13-23(30(26)20-21-8-3-2-4-9-21)19-28-29-25-10-5-6-11-27(25)36(28)17-7-16-35(31,32)33/h2-6,8-15,18-19H,7,16-17,20H2,1H3/p+1
InChIKey
GNJSRIJDCFQQKH-UHFFFAOYSA-O
Compound name
3-[2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[d][1,3]selenazol-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.0857 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.09298 239.2
[M+Na]+ 590.07492 246.9
[M-H]- 566.07842 246.9
[M+NH4]+ 585.11952 245.5
[M+K]+ 606.04886 232.9
[M+H-H2O]+ 550.08296 230.6
[M+HCOO]- 612.08390 250.5
[M+CH3COO]- 626.09955 230.9
[M+Na-2H]- 588.06037 242.2
[M]+ 567.08515 244.5
[M]- 567.08625 244.5
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.