PubChemLite - 2-[(5z)-5-(3-ethoxy-4-propoxybenzylidene)-6-oxo-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl acetate (C24H23N3O5S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=N3)C4=CC=CC=C4OC(=O)C)S2)OCC

InChI

InChI=1S/C24H23N3O5S/c1-4-12-31-19-11-10-16(13-20(19)30-5-2)14-21-23(29)27-24(33-21)25-22(26-27)17-8-6-7-9-18(17)32-15(3)28/h6-11,13-14H,4-5,12H2,1-3H3/b21-14-

InChIKey

CPOQXBRFCAINEA-STZFKDTASA-N

Compound name

[2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

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]+	466.14311	212.4
[M+Na]+	488.12505	223.2
[M-H]-	464.12855	221.4
[M+NH4]+	483.16965	222.3
[M+K]+	504.09899	217.6
[M+H-H2O]+	448.13309	203.6
[M+HCOO]-	510.13403	229.2
[M+CH3COO]-	524.14968	231.0
[M+Na-2H]-	486.11050	208.5
[M]+	465.13528	224.5
[M]-	465.13638	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.14311

212.4

[M+Na]+

488.12505

223.2

[M-H]-

464.12855

221.4

[M+NH4]+

483.16965

222.3

[M+K]+

504.09899

217.6

[M+H-H2O]+

448.13309

203.6

[M+HCOO]-

510.13403

229.2

[M+CH3COO]-

524.14968

231.0

[M+Na-2H]-

486.11050

208.5

[M]+

465.13528

224.5

[M]-

465.13638

224.5

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

2-[(5z)-5-(3-ethoxy-4-propoxybenzylidene)-6-oxo-5,6-dihydro[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe