618076-78-1 (C24H23N3O5S)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=C(C=C4)OC(=O)C)OCC)/SC3=N2

InChI

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

InChIKey

DFMQUKAKEIFPAK-KGENOOAVSA-N

Compound name

[2-ethoxy-4-[(E)-[6-oxo-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]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]+	466.143106	212.4
[M+Na]+	488.125048	223.2
[M-H]-	464.128554	221.4
[M+NH4]+	483.169653	222.3
[M+K]+	504.098988	217.6
[M+H-H2O]+	448.133090	203.6
[M+HCOO]-	510.134031	229.2
[M+CH3COO]-	524.149681	231.0
[M+Na-2H]-	486.110496	208.5
[M]+	465.13528142	224.5
[M]-	465.13637858	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.143106

212.4

[M+Na]+

488.125048

223.2

[M-H]-

464.128554

221.4

[M+NH4]+

483.169653

222.3

[M+K]+

504.098988

217.6

[M+H-H2O]+

448.133090

203.6

[M+HCOO]-

510.134031

229.2

[M+CH3COO]-

524.149681

231.0

[M+Na-2H]-

486.110496

208.5

[M]+

465.13528142

224.5

[M]-

465.13637858

224.5

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

618076-78-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe