CID 119760

27942-50-3

Structural Information

Molecular Formula

C₉H₁₂N₂OS

SMILES

C1=CC=C(C=C1)OCCSC(=N)N

InChI

InChI=1S/C9H12N2OS/c10-9(11)13-7-6-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11)

InChIKey

XCSGNVCJTAKNRY-UHFFFAOYSA-N

Compound name

2-phenoxyethyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.06703 Da
Monoisotopic Mass: 1.8
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]+	197.074306	141.0
[M+Na]+	219.056248	146.8
[M-H]-	195.059754	143.9
[M+NH4]+	214.100853	159.8
[M+K]+	235.030188	143.5
[M+H-H2O]+	179.064290	134.3
[M+HCOO]-	241.065231	160.8
[M+CH3COO]-	255.080881	185.5
[M+Na-2H]-	217.041696	144.5
[M]+	196.06648142	140.4
[M]-	196.06757858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.