CID 501172

(2,5-dimethyl-phenyl)-(1-oxy-pyridine-2-sulfonyl)-acetic acid methyl ester

Structural Information

Molecular Formula
C16H17NO5S
SMILES
CC1=CC(=C(C=C1)C)C(C(=O)OC)S(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C16H17NO5S/c1-11-7-8-12(2)13(10-11)15(16(18)22-3)23(20,21)14-6-4-5-9-17(14)19/h4-10,15H,1-3H3
InChIKey
CQEAFPIMWCXRJE-UHFFFAOYSA-N
Compound name
methyl 2-(2,5-dimethylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08273 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09001 174.2
[M+Na]+ 358.07195 181.3
[M-H]- 334.07545 178.9
[M+NH4]+ 353.11655 185.7
[M+K]+ 374.04589 172.9
[M+H-H2O]+ 318.07999 171.1
[M+HCOO]- 380.08093 188.4
[M+CH3COO]- 394.09658 196.6
[M+Na-2H]- 356.05740 177.5
[M]+ 335.08218 176.4
[M]- 335.08328 176.4
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.