126598-19-4 (C22H21ClN4O5S)

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)Cl)OC

InChI

InChI=1S/C22H21ClN4O5S/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

ZHDJFCHLVCLDRN-UHFFFAOYSA-N

Compound name

2-[6-(4-chlorophenyl)-3-(4-ethoxy-3,5-dimethoxyphenyl)-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]+	489.099406	211.0
[M+Na]+	511.081348	220.8
[M-H]-	487.084854	216.3
[M+NH4]+	506.125953	216.7
[M+K]+	527.055288	214.7
[M+H-H2O]+	471.089390	201.4
[M+HCOO]-	533.090331	216.8
[M+CH3COO]-	547.105981	218.7
[M+Na-2H]-	509.066796	208.2
[M]+	488.09158142	221.3
[M]-	488.09267858	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.099406

211.0

[M+Na]+

511.081348

220.8

[M-H]-

487.084854

216.3

[M+NH4]+

506.125953

216.7

[M+K]+

527.055288

214.7

[M+H-H2O]+

471.089390

201.4

[M+HCOO]-

533.090331

216.8

[M+CH3COO]-

547.105981

218.7

[M+Na-2H]-

509.066796

208.2

[M]+

488.09158142

221.3

[M]-

488.09267858

221.3

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

126598-19-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe