CID 501128

[2-methoxy-4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]phenyl] benzoate

Structural Information

Molecular Formula
C20H17NO6S
SMILES
COC1=C(C=CC(=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-])OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H17NO6S/c1-26-18-13-15(14-28(24,25)19-9-5-6-12-21(19)23)10-11-17(18)27-20(22)16-7-3-2-4-8-16/h2-13H,14H2,1H3
InChIKey
JIVCYJHDGXXGRH-UHFFFAOYSA-N
Compound name
[2-methoxy-4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]phenyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.07767 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.08495 192.8
[M+Na]+ 422.06689 198.9
[M-H]- 398.07039 200.1
[M+NH4]+ 417.11149 200.8
[M+K]+ 438.04083 189.5
[M+H-H2O]+ 382.07493 187.3
[M+HCOO]- 444.07587 207.9
[M+CH3COO]- 458.09152 206.2
[M+Na-2H]- 420.05234 197.7
[M]+ 399.07712 195.2
[M]- 399.07822 195.2
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.