CID 501127

Chembl143070

Structural Information

Molecular Formula
C18H15NO4S
SMILES
C1=CC=C(C=C1)OC2=CC=CC=C2CS(=O)(=O)C3=CC=CC=[N+]3[O-]
InChI
InChI=1S/C18H15NO4S/c20-19-13-7-6-12-18(19)24(21,22)14-15-8-4-5-11-17(15)23-16-9-2-1-3-10-16/h1-13H,14H2
InChIKey
SPFKENYYYDSVQQ-UHFFFAOYSA-N
Compound name
1-oxido-2-[(2-phenoxyphenyl)methylsulfonyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.07217 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07945 178.5
[M+Na]+ 364.06139 185.6
[M-H]- 340.06489 185.8
[M+NH4]+ 359.10599 189.1
[M+K]+ 380.03533 175.2
[M+H-H2O]+ 324.06943 173.6
[M+HCOO]- 386.07037 194.9
[M+CH3COO]- 400.08602 195.9
[M+Na-2H]- 362.04684 185.3
[M]+ 341.07162 178.7
[M]- 341.07272 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.