PubChemLite - 105219-68-9 (C24H26ClN5OS)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)CCC1=CC2=C(S1)N3C(=NN=C3C4CC4)CN=C2C5=CC=CC=C5Cl

InChI

InChI=1S/C24H26ClN5OS/c1-3-29(4-2)21(31)12-11-16-13-18-22(17-7-5-6-8-19(17)25)26-14-20-27-28-23(15-9-10-15)30(20)24(18)32-16/h5-8,13,15H,3-4,9-12,14H2,1-2H3

InChIKey

LNPDLVUKARJCAM-UHFFFAOYSA-N

Compound name

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

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]+	468.16194	209.4
[M+Na]+	490.14388	220.2
[M-H]-	466.14738	218.7
[M+NH4]+	485.18848	215.5
[M+K]+	506.11782	215.9
[M+H-H2O]+	450.15192	199.7
[M+HCOO]-	512.15286	219.8
[M+CH3COO]-	526.16851	217.5
[M+Na-2H]-	488.12933	205.7
[M]+	467.15411	217.9
[M]-	467.15521	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.16194

209.4

[M+Na]+

490.14388

220.2

[M-H]-

466.14738

218.7

[M+NH4]+

485.18848

215.5

[M+K]+

506.11782

215.9

[M+H-H2O]+

450.15192

199.7

[M+HCOO]-

512.15286

219.8

[M+CH3COO]-

526.16851

217.5

[M+Na-2H]-

488.12933

205.7

[M]+

467.15411

217.9

[M]-

467.15521

217.9

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

105219-68-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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