CID 72079

Etisazole

Structural Information

Molecular Formula

C₉H₁₀N₂S

SMILES

CCNC1=NSC2=CC=CC=C21

InChI

InChI=1S/C9H10N2S/c1-2-10-9-7-5-3-4-6-8(7)12-11-9/h3-6H,2H2,1H3,(H,10,11)

InChIKey

CPYSWRYVSINXMC-UHFFFAOYSA-N

Compound name

N-ethyl-1,2-benzothiazol-3-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 90
Patents: 178.05647 Da
Monoisotopic Mass: 3.0
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]+	179.063746	133.1
[M+Na]+	201.045688	143.8
[M-H]-	177.049194	137.3
[M+NH4]+	196.090293	155.7
[M+K]+	217.019628	140.1
[M+H-H2O]+	161.053730	127.2
[M+HCOO]-	223.054671	154.5
[M+CH3COO]-	237.070321	147.7
[M+Na-2H]-	199.031136	139.6
[M]+	178.05592142	136.7
[M]-	178.05701858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe