CID 3072111

140423-96-7

Structural Information

Molecular Formula

C₂₀H₁₉N₃O₃S

SMILES

CC1=CC=C(C=C1)C2=CSC3=NN=C(N23)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C20H19N3O3S/c1-12-5-7-13(8-6-12)15-11-27-20-22-21-19(23(15)20)14-9-16(24-2)18(26-4)17(10-14)25-3/h5-11H,1-4H3

InChIKey

DBXXBLCDKBQCCO-UHFFFAOYSA-N

Compound name

5-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 381.11472 Da
Monoisotopic Mass: 4.9
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]+	382.121996	190.0
[M+Na]+	404.103938	203.1
[M-H]-	380.107444	199.6
[M+NH4]+	399.148543	204.0
[M+K]+	420.077878	197.9
[M+H-H2O]+	364.111980	181.8
[M+HCOO]-	426.112921	208.5
[M+CH3COO]-	440.128571	202.1
[M+Na-2H]-	402.089386	188.5
[M]+	381.11417142	201.1
[M]-	381.11526858	201.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.