CID 16589

Methiocarb sulfone

Structural Information

Molecular Formula

C₁₁H₁₅NO₄S

SMILES

CC1=CC(=CC(=C1S(=O)(=O)C)C)OC(=O)NC

InChI

InChI=1S/C11H15NO4S/c1-7-5-9(16-11(13)12-3)6-8(2)10(7)17(4,14)15/h5-6H,1-4H3,(H,12,13)

InChIKey

RJBJMKAMQIOAML-UHFFFAOYSA-N

Compound name

(3,5-dimethyl-4-methylsulfonylphenyl) N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 21
Patents: 257.07217 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]+	258.07945	153.7
[M+Na]+	280.06139	162.6
[M-H]-	256.06489	158.2
[M+NH4]+	275.10599	171.4
[M+K]+	296.03533	160.3
[M+H-H2O]+	240.06943	147.9
[M+HCOO]-	302.07037	172.0
[M+CH3COO]-	316.08602	195.2
[M+Na-2H]-	278.04684	156.0
[M]+	257.07162	159.2
[M]-	257.07272	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe