PubChemLite - 3-[(2z)-3-allyl-2-[(e)-(3-ethoxy-4-hydroxy-phenyl)methylenehydrazono]thiazol-4-yl]chromen-2-one (C24H21N3O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/N=C\2/N(C(=CS2)C3=CC4=CC=CC=C4OC3=O)CC=C)O

InChI

InChI=1S/C24H21N3O4S/c1-3-11-27-19(18-13-17-7-5-6-8-21(17)31-23(18)29)15-32-24(27)26-25-14-16-9-10-20(28)22(12-16)30-4-2/h3,5-10,12-15,28H,1,4,11H2,2H3/b25-14+,26-24-

InChIKey

CMXCFEMCHHYNCX-HLMATHERSA-N

Compound name

3-[(2Z)-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazol-4-yl]chromen-2-one

Related CIDs

2D Structure

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]+	448.13255	208.9
[M+Na]+	470.11449	219.7
[M-H]-	446.11799	221.5
[M+NH4]+	465.15909	219.0
[M+K]+	486.08843	213.6
[M+H-H2O]+	430.12253	198.9
[M+HCOO]-	492.12347	230.8
[M+CH3COO]-	506.13912	219.6
[M+Na-2H]-	468.09994	211.0
[M]+	447.12472	218.4
[M]-	447.12582	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.13255

208.9

[M+Na]+

470.11449

219.7

[M-H]-

446.11799

221.5

[M+NH4]+

465.15909

219.0

[M+K]+

486.08843

213.6

[M+H-H2O]+

430.12253

198.9

[M+HCOO]-

492.12347

230.8

[M+CH3COO]-

506.13912

219.6

[M+Na-2H]-

468.09994

211.0

[M]+

447.12472

218.4

[M]-

447.12582

218.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-[(2z)-3-allyl-2-[(e)-(3-ethoxy-4-hydroxy-phenyl)methylenehydrazono]thiazol-4-yl]chromen-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe