CID 501173

Methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonyl-2-(3-phenoxyphenyl)acetate

Structural Information

Molecular Formula
C20H17NO6S
SMILES
COC(=O)C(C1=CC(=CC=C1)OC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=[N+]3[O-]
InChI
InChI=1S/C20H17NO6S/c1-26-20(22)19(28(24,25)18-12-5-6-13-21(18)23)15-8-7-11-17(14-15)27-16-9-3-2-4-10-16/h2-14,19H,1H3
InChIKey
IXVPGCBPHCCLGC-UHFFFAOYSA-N
Compound name
methyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonyl-2-(3-phenoxyphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.07767 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.08495 191.6
[M+Na]+ 422.06689 196.5
[M-H]- 398.07039 198.6
[M+NH4]+ 417.11149 199.2
[M+K]+ 438.04083 187.7
[M+H-H2O]+ 382.07493 186.2
[M+HCOO]- 444.07587 205.7
[M+CH3COO]- 458.09152 205.8
[M+Na-2H]- 420.05234 196.3
[M]+ 399.07712 193.0
[M]- 399.07822 193.0
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.