CID 11970933

85392-19-4

Structural Information

Molecular Formula

C₂₀H₂₁N₅O₃S

SMILES

CC(=O)OCCN(CCO)C1=CC=C(C=C1)N=NC2=NN=C(S2)C3=CC=CC=C3

InChI

InChI=1S/C20H21N5O3S/c1-15(27)28-14-12-25(11-13-26)18-9-7-17(8-10-18)21-23-20-24-22-19(29-20)16-5-3-2-4-6-16/h2-10,26H,11-14H2,1H3

InChIKey

SSYUIPJGDIXZQB-UHFFFAOYSA-N

Compound name

2-[N-(2-hydroxyethyl)-4-[(5-phenyl-1,3,4-thiadiazol-2-yl)diazenyl]anilino]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 411.1365 Da
Monoisotopic Mass: 3.5
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]+	412.143776	195.4
[M+Na]+	434.125718	200.5
[M-H]-	410.129224	205.2
[M+NH4]+	429.170323	205.3
[M+K]+	450.099658	196.9
[M+H-H2O]+	394.133760	184.0
[M+HCOO]-	456.134701	217.2
[M+CH3COO]-	470.150351	231.5
[M+Na-2H]-	432.111166	197.4
[M]+	411.13595142	201.7
[M]-	411.13704858	201.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.