CID 137464756

Spg302

Structural Information

Molecular Formula

C₂₁H₂₅NO₅S

SMILES

C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)OCCOCCOCCOCCO

InChI

InChI=1S/C21H25NO5S/c23-9-10-24-11-12-25-13-14-26-15-16-27-18-7-5-17(6-8-18)21-22-19-3-1-2-4-20(19)28-21/h1-8,23H,9-16H2

InChIKey

XSAIPEACQNRHOL-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[4-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 20
Patents: 403.14536 Da
Monoisotopic Mass: 3.1
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]+	404.15264	193.5
[M+Na]+	426.13458	200.2
[M-H]-	402.13808	198.2
[M+NH4]+	421.17918	205.6
[M+K]+	442.10852	195.5
[M+H-H2O]+	386.14262	184.7
[M+HCOO]-	448.14356	210.9
[M+CH3COO]-	462.15921	216.0
[M+Na-2H]-	424.12003	195.4
[M]+	403.14481	204.7
[M]-	403.14591	204.7

Literature stripe

literature stripe

Patent stripe

patents stripe