PubChemLite - 623935-44-4 (C29H23N5O3S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CN(N=C4C5=CC=C(C=C5)OC)C6=CC=CC=C6)/SC3=N2

InChI

InChI=1S/C29H23N5O3S/c1-3-37-24-15-11-20(12-16-24)27-30-29-34(32-27)28(35)25(38-29)17-21-18-33(22-7-5-4-6-8-22)31-26(21)19-9-13-23(36-2)14-10-19/h4-18H,3H2,1-2H3/b25-17-

InChIKey

HTTZEEMJZKRBMN-UQQQWYQISA-N

Compound name

(5Z)-2-(4-ethoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-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]+	522.15944	225.1
[M+Na]+	544.14138	238.4
[M-H]-	520.14488	239.4
[M+NH4]+	539.18598	231.6
[M+K]+	560.11532	230.2
[M+H-H2O]+	504.14942	215.1
[M+HCOO]-	566.15036	242.7
[M+CH3COO]-	580.16601	234.5
[M+Na-2H]-	542.12683	219.7
[M]+	521.15161	235.5
[M]-	521.15271	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.15944

225.1

[M+Na]+

544.14138

238.4

[M-H]-

520.14488

239.4

[M+NH4]+

539.18598

231.6

[M+K]+

560.11532

230.2

[M+H-H2O]+

504.14942

215.1

[M+HCOO]-

566.15036

242.7

[M+CH3COO]-

580.16601

234.5

[M+Na-2H]-

542.12683

219.7

[M]+

521.15161

235.5

[M]-

521.15271

235.5

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

623935-44-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe