CID 139595333

Carboxin m9

Structural Information

Molecular Formula

C₁₂H₁₅NO₄S

SMILES

CC1(C(S(=O)CCO1)C(=O)NC2=CC=CC=C2)O

InChI

InChI=1S/C12H15NO4S/c1-12(15)10(18(16)8-7-17-12)11(14)13-9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,13,14)

InChIKey

HWGDMMMKQAMZJJ-UHFFFAOYSA-N

Compound name

2-hydroxy-2-methyl-4-oxo-N-phenyl-1,4-oxathiane-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 269.07217 Da
Monoisotopic Mass: 0.2
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]+	270.079446	157.0
[M+Na]+	292.061388	162.9
[M-H]-	268.064894	162.7
[M+NH4]+	287.105993	173.2
[M+K]+	308.035328	161.1
[M+H-H2O]+	252.069430	150.8
[M+HCOO]-	314.070371	171.4
[M+CH3COO]-	328.086021	192.2
[M+Na-2H]-	290.046836	160.5
[M]+	269.07162142	156.3
[M]-	269.07271858	156.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.