CID 17457

Unii-q99988ae6r

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂OS

SMILES

CCN(CC)CCOC1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3)Cl

InChI

InChI=1S/C19H21ClN2OS/c1-3-22(4-2)11-12-23-16-8-5-14(6-9-16)19-21-17-13-15(20)7-10-18(17)24-19/h5-10,13H,3-4,11-12H2,1-2H3

InChIKey

TXOKWXJQVFUUDD-UHFFFAOYSA-N

Compound name

2-[4-(5-chloro-1,3-benzothiazol-2-yl)phenoxy]-N,N-diethylethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 1302
Patents: 360.10632 Da
Monoisotopic Mass: 5.6
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]+	361.11360	184.4
[M+Na]+	383.09554	194.3
[M-H]-	359.09904	192.6
[M+NH4]+	378.14014	201.0
[M+K]+	399.06948	188.1
[M+H-H2O]+	343.10358	176.7
[M+HCOO]-	405.10452	199.9
[M+CH3COO]-	419.12017	196.1
[M+Na-2H]-	381.08099	185.6
[M]+	360.10577	194.4
[M]-	360.10687	194.4

Literature stripe

literature stripe

Patent stripe

patents stripe