CID 3008545

4714-70-9

Structural Information

Molecular Formula

C₉H₁₂N₂S

SMILES

CCNC1=CC=C(C=C1)C(=S)N

InChI

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

InChIKey

WPPRYWUREBBZDG-UHFFFAOYSA-N

Compound name

4-(ethylamino)benzenecarbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 180.07211 Da
Monoisotopic Mass: 2.1
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]+	181.07939	137.4
[M+Na]+	203.06133	144.2
[M-H]-	179.06483	140.7
[M+NH4]+	198.10593	157.1
[M+K]+	219.03527	140.4
[M+H-H2O]+	163.06937	131.1
[M+HCOO]-	225.07031	156.9
[M+CH3COO]-	239.08596	185.3
[M+Na-2H]-	201.04678	140.1
[M]+	180.07156	135.9
[M]-	180.07266	135.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.