CID 112378

Einecs 274-375-6

Structural Information

Molecular Formula

C₁₉H₁₉ClN₄O₂S

SMILES

CCN(CCOC(=O)C)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C=C(C=C3)Cl

InChI

InChI=1S/C19H19ClN4O2S/c1-3-24(10-11-26-13(2)25)16-7-5-15(6-8-16)22-23-19-21-17-9-4-14(20)12-18(17)27-19/h4-9,12H,3,10-11H2,1-2H3

InChIKey

ULNIIFVEDJYBOZ-UHFFFAOYSA-N

Compound name

2-[4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 402.09174 Da
Monoisotopic Mass: 5.5
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]+	403.099016	195.1
[M+Na]+	425.080958	204.0
[M-H]-	401.084464	205.9
[M+NH4]+	420.125563	210.2
[M+K]+	441.054898	199.4
[M+H-H2O]+	385.089000	186.1
[M+HCOO]-	447.089941	214.9
[M+CH3COO]-	461.105591	232.3
[M+Na-2H]-	423.066406	197.7
[M]+	402.09119142	206.6
[M]-	402.09228858	206.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.