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]+ 306.07945 166.8
[M+Na]+ 328.06139 172.9
[M-H]- 304.06489 171.0
[M+NH4]+ 323.10599 179.2
[M+K]+ 344.03533 164.7
[M+H-H2O]+ 288.06943 163.4
[M+HCOO]- 350.07037 181.4
[M+CH3COO]- 364.08602 191.8
[M+Na-2H]- 326.04684 168.5
[M]+ 305.07162 167.5
[M]- 305.07272 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.