CID 501171

(1-oxy-pyridine-2-sulfinyl)-o-tolyl-acetic acid methyl ester

Structural Information

Molecular Formula
C15H15NO4S
SMILES
CC1=CC=CC=C1C(C(=O)OC)S(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C15H15NO4S/c1-11-7-3-4-8-12(11)14(15(17)20-2)21(19)13-9-5-6-10-16(13)18/h3-10,14H,1-2H3
InChIKey
MLJVBXUWJRUIDU-UHFFFAOYSA-N
Compound name
methyl 2-(2-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfinylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.07217 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.079446 166.8
[M+Na]+ 328.061388 172.9
[M-H]- 304.064894 171.0
[M+NH4]+ 323.105993 179.2
[M+K]+ 344.035328 164.7
[M+H-H2O]+ 288.069430 163.4
[M+HCOO]- 350.070371 181.4
[M+CH3COO]- 364.086021 191.8
[M+Na-2H]- 326.046836 168.5
[M]+ 305.07162142 167.5
[M]- 305.07271858 167.5
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.