CID 4234362

303090-88-2

Structural Information

Molecular Formula

C₁₁H₁₄N₄O₃S

SMILES

CNC(=S)NNC(=O)CNC1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C11H14N4O3S/c1-12-11(19)15-14-10(16)5-13-7-2-3-8-9(4-7)18-6-17-8/h2-4,13H,5-6H2,1H3,(H,14,16)(H2,12,15,19)

InChIKey

YYEKBITUKLJQBM-UHFFFAOYSA-N

Compound name

1-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]-3-methylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.07867 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]+	283.085946	162.4
[M+Na]+	305.067888	167.0
[M-H]-	281.071394	167.8
[M+NH4]+	300.112493	177.5
[M+K]+	321.041828	166.3
[M+H-H2O]+	265.075930	155.4
[M+HCOO]-	327.076871	181.4
[M+CH3COO]-	341.092521	204.5
[M+Na-2H]-	303.053336	167.6
[M]+	282.07812142	163.4
[M]-	282.07921858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.