PubChemLite - 105219-65-6 (C22H22ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCCC4)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C22H22ClN5OS/c1-14-25-26-19-13-24-21(16-6-2-3-7-18(16)23)17-12-15(30-22(17)28(14)19)8-9-20(29)27-10-4-5-11-27/h2-3,6-7,12H,4-5,8-11,13H2,1H3

InChIKey

VYGLJLGSGQNDEI-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]-1-pyrrolidin-1-ylpropan-1-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]+	440.13063	205.9
[M+Na]+	462.11257	217.4
[M-H]-	438.11607	214.4
[M+NH4]+	457.15717	217.6
[M+K]+	478.08651	213.4
[M+H-H2O]+	422.12061	195.3
[M+HCOO]-	484.12155	213.6
[M+CH3COO]-	498.13720	214.7
[M+Na-2H]-	460.09802	199.2
[M]+	439.12280	209.9
[M]-	439.12390	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.13063

205.9

[M+Na]+

462.11257

217.4

[M-H]-

438.11607

214.4

[M+NH4]+

457.15717

217.6

[M+K]+

478.08651

213.4

[M+H-H2O]+

422.12061

195.3

[M+HCOO]-

484.12155

213.6

[M+CH3COO]-

498.13720

214.7

[M+Na-2H]-

460.09802

199.2

[M]+

439.12280

209.9

[M]-

439.12390

209.9

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

105219-65-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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