CID 2758743

20967-87-7

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂S

SMILES

CCOC(=O)C1=CC(=CC=C1)NC(=S)N

InChI

InChI=1S/C10H12N2O2S/c1-2-14-9(13)7-4-3-5-8(6-7)12-10(11)15/h3-6H,2H2,1H3,(H3,11,12,15)

InChIKey

MPPYHEHCRXKCJB-UHFFFAOYSA-N

Compound name

ethyl 3-(carbamothioylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 352
Patents: 224.06195 Da
Monoisotopic Mass: 1.7
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]+	225.06923	148.8
[M+Na]+	247.05117	155.0
[M-H]-	223.05467	152.0
[M+NH4]+	242.09577	166.6
[M+K]+	263.02511	151.9
[M+H-H2O]+	207.05921	142.0
[M+HCOO]-	269.06015	167.7
[M+CH3COO]-	283.07580	191.2
[M+Na-2H]-	245.03662	150.0
[M]+	224.06140	149.0
[M]-	224.06250	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe