PubChemLite - 105219-71-4 (C20H20ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)NCCO)C(=NC2)C4=CC=CC=C4Cl

InChI

InChI=1S/C20H20ClN5O2S/c1-12-24-25-17-11-23-19(14-4-2-3-5-16(14)21)15-10-13(29-20(15)26(12)17)6-7-18(28)22-8-9-27/h2-5,10,27H,6-9,11H2,1H3,(H,22,28)

InChIKey

XCIBCWSIJVNUEI-UHFFFAOYSA-N

Compound name

3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-(2-hydroxyethyl)propanamide

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]+	430.10991	201.3
[M+Na]+	452.09185	212.4
[M-H]-	428.09535	206.7
[M+NH4]+	447.13645	212.4
[M+K]+	468.06579	209.3
[M+H-H2O]+	412.09989	191.9
[M+HCOO]-	474.10083	210.9
[M+CH3COO]-	488.11648	210.2
[M+Na-2H]-	450.07730	199.9
[M]+	429.10208	207.1
[M]-	429.10318	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.10991

201.3

[M+Na]+

452.09185

212.4

[M-H]-

428.09535

206.7

[M+NH4]+

447.13645

212.4

[M+K]+

468.06579

209.3

[M+H-H2O]+

412.09989

191.9

[M+HCOO]-

474.10083

210.9

[M+CH3COO]-

488.11648

210.2

[M+Na-2H]-

450.07730

199.9

[M]+

429.10208

207.1

[M]-

429.10318

207.1

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

105219-71-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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