CID 1931793

371138-04-4

Structural Information

Molecular Formula

C₂₀H₁₇N₃O₂S

SMILES

CC(C)OC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=CC=C4)/SC3=N2

InChI

InChI=1S/C20H17N3O2S/c1-13(2)25-16-10-8-15(9-11-16)18-21-20-23(22-18)19(24)17(26-20)12-14-6-4-3-5-7-14/h3-13H,1-2H3/b17-12+

InChIKey

GFJGGPIILOFWGV-SFQUDFHCSA-N

Compound name

(5E)-5-benzylidene-2-(4-propan-2-yloxyphenyl)-[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: 363.10416 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]+	364.111436	186.3
[M+Na]+	386.093378	198.4
[M-H]-	362.096884	195.3
[M+NH4]+	381.137983	200.5
[M+K]+	402.067318	191.9
[M+H-H2O]+	346.101420	178.0
[M+HCOO]-	408.102361	204.1
[M+CH3COO]-	422.118011	198.0
[M+Na-2H]-	384.078826	184.9
[M]+	363.10361142	193.3
[M]-	363.10470858	193.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.