CID 504520

Schembl12051368

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₂S₂

SMILES

CSC(=N)SC1=CC=CC=C1C(=O)NCC(=O)N

InChI

InChI=1S/C11H13N3O2S2/c1-17-11(13)18-8-5-3-2-4-7(8)10(16)14-6-9(12)15/h2-5,13H,6H2,1H3,(H2,12,15)(H,14,16)

InChIKey

GSELDVHECWGBLN-UHFFFAOYSA-N

Compound name

N-(2-amino-2-oxoethyl)-2-(C-methylsulfanylcarbonimidoyl)sulfanylbenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 283.04492 Da
Monoisotopic Mass: 1.5
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]+	284.052196	161.4
[M+Na]+	306.034138	165.7
[M-H]-	282.037644	163.3
[M+NH4]+	301.078743	176.0
[M+K]+	322.008078	160.3
[M+H-H2O]+	266.042180	153.7
[M+HCOO]-	328.043121	173.6
[M+CH3COO]-	342.058771	203.3
[M+Na-2H]-	304.019586	160.4
[M]+	283.04437142	160.3
[M]-	283.04546858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe