CID 6373892

(5e)-2-(4-bromophenyl)-5-[4-(dimethylamino)benzylidene][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula

C₁₉H₁₅BrN₄OS

SMILES

CN(C)C1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2

InChI

InChI=1S/C19H15BrN4OS/c1-23(2)15-9-3-12(4-10-15)11-16-18(25)24-19(26-16)21-17(22-24)13-5-7-14(20)8-6-13/h3-11H,1-2H3/b16-11+

InChIKey

NWGMKNSVWNOAEH-LFIBNONCSA-N

Compound name

(5E)-2-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 426.01498 Da
Monoisotopic Mass: 5.1
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]+	427.022256	184.3
[M+Na]+	449.004198	200.1
[M-H]-	425.007704	197.3
[M+NH4]+	444.048803	200.8
[M+K]+	464.978138	187.1
[M+H-H2O]+	409.012240	183.2
[M+HCOO]-	471.013181	202.8
[M+CH3COO]-	485.028831	198.6
[M+Na-2H]-	446.989646	186.0
[M]+	426.01443142	209.4
[M]-	426.01552858	209.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.