PubChemLite - 126598-18-3 (C22H21FN4O5S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1OC)C2=NN=C3N2N=C(C(S3)CC(=O)O)C4=CC=C(C=C4)F)OC

InChI

InChI=1S/C22H21FN4O5S/c1-4-32-20-15(30-2)9-13(10-16(20)31-3)21-24-25-22-27(21)26-19(17(33-22)11-18(28)29)12-5-7-14(23)8-6-12/h5-10,17H,4,11H2,1-3H3,(H,28,29)

InChIKey

UOASRQZPZAQSRU-UHFFFAOYSA-N

Compound name

2-[3-(4-ethoxy-3,5-dimethoxyphenyl)-6-(4-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]acetic acid

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]+	473.12895	209.8
[M+Na]+	495.11089	219.1
[M-H]-	471.11439	213.8
[M+NH4]+	490.15549	215.2
[M+K]+	511.08483	213.3
[M+H-H2O]+	455.11893	198.8
[M+HCOO]-	517.11987	219.1
[M+CH3COO]-	531.13552	233.1
[M+Na-2H]-	493.09634	206.7
[M]+	472.12112	217.1
[M]-	472.12222	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.12895

209.8

[M+Na]+

495.11089

219.1

[M-H]-

471.11439

213.8

[M+NH4]+

490.15549

215.2

[M+K]+

511.08483

213.3

[M+H-H2O]+

455.11893

198.8

[M+HCOO]-

517.11987

219.1

[M+CH3COO]-

531.13552

233.1

[M+Na-2H]-

493.09634

206.7

[M]+

472.12112

217.1

[M]-

472.12222

217.1

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

126598-18-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe