CID 135702848

40306-70-5

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₆S

SMILES

CCN1C(=C(C(=C(C1=O)CS(=O)(=O)O)C)C(=O)N)O

InChI

InChI=1S/C10H14N2O6S/c1-3-12-9(14)6(4-19(16,17)18)5(2)7(8(11)13)10(12)15/h15H,3-4H2,1-2H3,(H2,11,13)(H,16,17,18)

InChIKey

ANYPQKPSMPQPGZ-UHFFFAOYSA-N

Compound name

(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)methanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 127
Patents: 290.05725 Da
Monoisotopic Mass: -1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.064526	159.1
[M+Na]+	313.046468	168.5
[M-H]-	289.049974	159.3
[M+NH4]+	308.091073	172.3
[M+K]+	329.020408	164.9
[M+H-H2O]+	273.054510	153.1
[M+HCOO]-	335.055451	173.1
[M+CH3COO]-	349.071101	197.7
[M+Na-2H]-	311.031916	159.1
[M]+	290.05670142	162.9
[M]-	290.05779858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe