CID 2808848

23051-16-3

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂S

SMILES

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

InChI

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

InChIKey

ZJGHEUYKWKTKCH-UHFFFAOYSA-N

Compound name

ethyl 4-(carbamothioylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 224.06195 Da
Monoisotopic Mass: 2.0
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	149.1
[M+Na]+	247.05117	158.1
[M+NH4]+	242.09577	156.3
[M+K]+	263.02511	151.5
[M-H]-	223.05467	151.0
[M+Na-2H]-	245.03662	153.6
[M]+	224.06140	151.0
[M]-	224.06250	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe