CID 13765308

60860-63-1

Structural Information

Molecular Formula
C22H23N2O3SSe
SMILES
C[N+]1=C(C=CC2=CC=CC=C21)/C=C\3/N(C4=CC=CC=C4[Se]3)CCCCS(=O)(=O)O
InChI
InChI=1S/C22H22N2O3SSe/c1-23-18(13-12-17-8-2-3-9-19(17)23)16-22-24(14-6-7-15-28(25,26)27)20-10-4-5-11-21(20)29-22/h2-5,8-13,16H,6-7,14-15H2,1H3/p+1
InChIKey
WDTWAOSQOXWZOP-UHFFFAOYSA-O
Compound name
4-[(2Z)-2-[(1-methylquinolin-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

475.05945 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.06673 204.1
[M+Na]+ 498.04867 219.1
[M+NH4]+ 493.09327 211.8
[M+K]+ 514.02261 211.0
[M-H]- 474.05217 208.1
[M+Na-2H]- 496.03412 209.4
[M]+ 475.05890 208.2
[M]- 475.06000 208.2
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.