CID 3032707

Brn 2653386

Structural Information

Molecular Formula

C₁₁H₁₃NO₂S₂

SMILES

CCOC(=O)SC(=S)NCC1=CC=CC=C1

InChI

InChI=1S/C11H13NO2S2/c1-2-14-11(13)16-10(15)12-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,15)

InChIKey

ODTKAYGBKHDBFR-UHFFFAOYSA-N

Compound name

ethyl benzylcarbamothioylsulfanylformate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.03877 Da
Monoisotopic Mass: 3.1
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	155.3
[M+Na]+	278.02799	161.0
[M-H]-	254.03149	158.1
[M+NH4]+	273.07259	172.4
[M+K]+	294.00193	156.5
[M+H-H2O]+	238.03603	148.5
[M+HCOO]-	300.03697	167.6
[M+CH3COO]-	314.05262	191.9
[M+Na-2H]-	276.01344	155.4
[M]+	255.03822	157.7
[M]-	255.03932	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe