CID 347590

19801-34-4

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

CCSC(=NC1=CC=CC=C1)N

InChI

InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)

InChIKey

LAXNJIWNBHHMDO-UHFFFAOYSA-N

Compound name

ethyl N'-phenylcarbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 60
Patents: 180.07211 Da
Monoisotopic Mass: 2.4
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]+	181.079386	137.8
[M+Na]+	203.061328	144.4
[M-H]-	179.064834	142.3
[M+NH4]+	198.105933	158.2
[M+K]+	219.035268	141.6
[M+H-H2O]+	163.069370	131.2
[M+HCOO]-	225.070311	159.0
[M+CH3COO]-	239.085961	185.4
[M+Na-2H]-	201.046776	141.7
[M]+	180.07156142	137.7
[M]-	180.07265858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe