CID 1547149

606949-63-7

Structural Information

Molecular Formula

C₁₈H₁₄N₄O₃S

SMILES

COC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=NC=C4)S2)OC

InChI

InChI=1S/C18H14N4O3S/c1-24-13-4-3-11(9-14(13)25-2)10-15-17(23)22-18(26-15)20-16(21-22)12-5-7-19-8-6-12/h3-10H,1-2H3/b15-10+

InChIKey

UBISCKOBWFDSFS-XNTDXEJSSA-N

Compound name

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-pyridin-4-yl-[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: 366.07867 Da
Monoisotopic Mass: 3.2
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]+	367.085946	184.9
[M+Na]+	389.067888	198.8
[M-H]-	365.071394	193.2
[M+NH4]+	384.112493	197.8
[M+K]+	405.041828	192.5
[M+H-H2O]+	349.075930	176.3
[M+HCOO]-	411.076871	203.1
[M+CH3COO]-	425.092521	196.9
[M+Na-2H]-	387.053336	184.6
[M]+	366.07812142	193.8
[M]-	366.07921858	193.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.