CID 2060240

617695-18-8

Structural Information

Molecular Formula

C₁₉H₂₁N₃O₃S

SMILES

CCCCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=O)C(=N3)C)S2

InChI

InChI=1S/C19H21N3O3S/c1-3-4-5-8-11-25-15-10-7-6-9-14(15)12-16-18(24)22-19(26-16)20-17(23)13(2)21-22/h6-7,9-10,12H,3-5,8,11H2,1-2H3/b16-12+

InChIKey

SPHFFAPEPLDHJH-FOWTUZBSSA-N

Compound name

(2E)-2-[(2-hexoxyphenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.13037 Da
Monoisotopic Mass: 4.5
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]+	372.137646	187.9
[M+Na]+	394.119588	200.1
[M-H]-	370.123094	192.9
[M+NH4]+	389.164193	200.4
[M+K]+	410.093528	193.0
[M+H-H2O]+	354.127630	179.0
[M+HCOO]-	416.128571	204.8
[M+CH3COO]-	430.144221	215.0
[M+Na-2H]-	392.105036	188.1
[M]+	371.12982142	197.4
[M]-	371.13091858	197.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.