CID 2717

Chlormezanone

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₃S

SMILES

CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3

InChIKey

WEQAYVWKMWHEJO-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-3-methyl-1,1-dioxo-1,3-thiazinan-4-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 216
References: 3400
Patents: 273.02264 Da
Monoisotopic Mass: 1.1
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]+	274.02992	152.2
[M+Na]+	296.01186	162.8
[M-H]-	272.01536	158.3
[M+NH4]+	291.05646	170.8
[M+K]+	311.98580	158.0
[M+H-H2O]+	256.01990	146.9
[M+HCOO]-	318.02084	163.5
[M+CH3COO]-	332.03649	192.2
[M+Na-2H]-	293.99731	154.5
[M]+	273.02209	154.9
[M]-	273.02319	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe