PubChemLite - 4-[(z)-(2-(4-isopropoxyphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]-2-methoxyphenyl acetate (C23H21N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H21N3O5S/c1-13(2)30-17-8-6-16(7-9-17)21-24-23-26(25-21)22(28)20(32-23)12-15-5-10-18(31-14(3)27)19(11-15)29-4/h5-13H,1-4H3/b20-12-

InChIKey

UUUGMUFTECVFLZ-NDENLUEZSA-N

Compound name

[2-methoxy-4-[(Z)-[6-oxo-2-(4-propan-2-yloxyphenyl)-[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]+	452.12746	207.8
[M+Na]+	474.10940	218.7
[M-H]-	450.11290	217.1
[M+NH4]+	469.15400	218.2
[M+K]+	490.08334	213.9
[M+H-H2O]+	434.11744	199.5
[M+HCOO]-	496.11838	223.9
[M+CH3COO]-	510.13403	229.1
[M+Na-2H]-	472.09485	203.5
[M]+	451.11963	219.1
[M]-	451.12073	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.12746

207.8

[M+Na]+

474.10940

218.7

[M-H]-

450.11290

217.1

[M+NH4]+

469.15400

218.2

[M+K]+

490.08334

213.9

[M+H-H2O]+

434.11744

199.5

[M+HCOO]-

496.11838

223.9

[M+CH3COO]-

510.13403

229.1

[M+Na-2H]-

472.09485

203.5

[M]+

451.11963

219.1

[M]-

451.12073

219.1

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

4-[(z)-(2-(4-isopropoxyphenyl)-6-oxo[1,3]thiazolo[3,2-b][1,2,4]triazol-5(6h)-ylidene)methyl]-2-methoxyphenyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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