CID 507291

Schembl5953573

Structural Information

Molecular Formula
C20H15NO3S
SMILES
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CS(=O)(=O)C4=CC=CC=[N+]4[O-]
InChI
InChI=1S/C20H15NO3S/c22-21-12-6-5-11-20(21)25(23,24)14-19-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)19/h1-13H,14H2
InChIKey
AAABAFJGWKSDQS-UHFFFAOYSA-N
Compound name
2-(anthracen-9-ylmethylsulfonyl)-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

349.07727 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.08455 179.9
[M+Na]+ 372.06649 189.1
[M-H]- 348.06999 186.2
[M+NH4]+ 367.11109 192.6
[M+K]+ 388.04043 177.5
[M+H-H2O]+ 332.07453 175.4
[M+HCOO]- 394.07547 194.8
[M+CH3COO]- 408.09112 200.5
[M+Na-2H]- 370.05194 189.8
[M]+ 349.07672 181.4
[M]- 349.07782 181.4
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

patents stripe