PubChemLite - 105219-62-3 (C19H18ClN5OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H18ClN5OS/c1-11-23-24-16-10-22-18(13-5-3-4-6-15(13)20)14-9-12(7-8-17(26)21-2)27-19(14)25(11)16/h3-6,9H,7-8,10H2,1-2H3,(H,21,26)

InChIKey

NYKQFDZWSDQDNA-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-methylpropanamide

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]+	400.09935	195.2
[M+Na]+	422.08129	207.6
[M-H]-	398.08479	201.9
[M+NH4]+	417.12589	208.2
[M+K]+	438.05523	204.3
[M+H-H2O]+	382.08933	185.6
[M+HCOO]-	444.09027	206.3
[M+CH3COO]-	458.10592	205.2
[M+Na-2H]-	420.06674	194.1
[M]+	399.09152	201.1
[M]-	399.09262	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.09935

195.2

[M+Na]+

422.08129

207.6

[M-H]-

398.08479

201.9

[M+NH4]+

417.12589

208.2

[M+K]+

438.05523

204.3

[M+H-H2O]+

382.08933

185.6

[M+HCOO]-

444.09027

206.3

[M+CH3COO]-

458.10592

205.2

[M+Na-2H]-

420.06674

194.1

[M]+

399.09152

201.1

[M]-

399.09262

201.1

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

105219-62-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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