CID 23473

Du pont 1804

Structural Information

Molecular Formula

C₁₁H₁₃NO₂S₂

SMILES

CNC(=O)OC1=CC=CC=C1C2SCCS2

InChI

InChI=1S/C11H13NO2S2/c1-12-11(13)14-9-5-3-2-4-8(9)10-15-6-7-16-10/h2-5,10H,6-7H2,1H3,(H,12,13)

InChIKey

KWUCJKVKINNROS-UHFFFAOYSA-N

Compound name

[2-(1,3-dithiolan-2-yl)phenyl] N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 255.03877 Da
Monoisotopic Mass: 2.1
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]+	256.04605	155.1
[M+Na]+	278.02799	161.6
[M-H]-	254.03149	161.4
[M+NH4]+	273.07259	174.1
[M+K]+	294.00193	157.7
[M+H-H2O]+	238.03603	149.0
[M+HCOO]-	300.03697	168.2
[M+CH3COO]-	314.05262	190.8
[M+Na-2H]-	276.01344	154.4
[M]+	255.03822	155.6
[M]-	255.03932	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe