CID 116354

Phenacyl isothiourea hydrochloride

Structural Information

Molecular Formula

C₉H₁₀N₂OS

SMILES

C1=CC=C(C=C1)C(=O)CSC(=N)N

InChI

InChI=1S/C9H10N2OS/c10-9(11)13-6-8(12)7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11)

InChIKey

VKTXBIXUWZSASY-UHFFFAOYSA-N

Compound name

phenacyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 194.05139 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]+	195.058666	141.1
[M+Na]+	217.040608	146.9
[M-H]-	193.044114	144.1
[M+NH4]+	212.085213	159.8
[M+K]+	233.014548	143.5
[M+H-H2O]+	177.048650	134.5
[M+HCOO]-	239.049591	160.0
[M+CH3COO]-	253.065241	185.5
[M+Na-2H]-	215.026056	143.4
[M]+	194.05084142	139.2
[M]-	194.05193858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe