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 213.1
[M+Na]+ 498.04867 220.3
[M-H]- 474.05217 217.1
[M+NH4]+ 493.09327 223.7
[M+K]+ 514.02261 207.0
[M+H-H2O]+ 458.05671 206.7
[M+HCOO]- 520.05765 222.6
[M+CH3COO]- 534.07330 214.5
[M+Na-2H]- 496.03412 215.7
[M]+ 475.05890 215.1
[M]- 475.06000 215.1
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.