CID 113881

63815-75-8

Structural Information

Molecular Formula
C29H29N2O4SSe
SMILES
COC1=CC2=C(C=C1)[N+](=C(C=C2)C=C3N(C4=CC=CC=C4[Se]3)CCCCS(=O)(=O)O)CC5=CC=CC=C5
InChI
InChI=1S/C29H28N2O4SSe/c1-35-25-15-16-26-23(19-25)13-14-24(31(26)21-22-9-3-2-4-10-22)20-29-30(17-7-8-18-36(32,33)34)27-11-5-6-12-28(27)37-29/h2-6,9-16,19-20H,7-8,17-18,21H2,1H3/p+1
InChIKey
ZTHVSASDZJTOBJ-UHFFFAOYSA-O
Compound name
4-[2-[(1-benzyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-1,3-benzoselenazol-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.1013 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.10858 242.3
[M+Na]+ 604.09052 247.6
[M-H]- 580.09402 248.8
[M+NH4]+ 599.13512 247.7
[M+K]+ 620.06446 233.7
[M+H-H2O]+ 564.09856 233.6
[M+HCOO]- 626.09950 250.5
[M+CH3COO]- 640.11515 234.3
[M+Na-2H]- 602.07597 243.3
[M]+ 581.10075 245.3
[M]- 581.10185 245.3
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.