CID 118633

34276-89-6

Structural Information

Molecular Formula
C23H25N2O3SSe
SMILES
CC[N+]1=C(C=CC2=CC=CC=C21)C=C3N(C4=CC=CC=C4[Se]3)CCCCS(=O)(=O)O
InChI
InChI=1S/C23H24N2O3SSe/c1-2-24-19(14-13-18-9-3-4-10-20(18)24)17-23-25(15-7-8-16-29(26,27)28)21-11-5-6-12-22(21)30-23/h3-6,9-14,17H,2,7-8,15-16H2,1H3/p+1
InChIKey
AKPSQBFCZQWVKQ-UHFFFAOYSA-O
Compound name
4-[2-[(1-ethylquinolin-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

489.0751 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.08238 217.4
[M+Na]+ 512.06432 224.2
[M-H]- 488.06782 221.3
[M+NH4]+ 507.10892 227.5
[M+K]+ 528.03826 210.6
[M+H-H2O]+ 472.07236 210.8
[M+HCOO]- 534.07330 226.6
[M+CH3COO]- 548.08895 217.4
[M+Na-2H]- 510.04977 219.6
[M]+ 489.07455 219.8
[M]- 489.07565 219.8
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.