113825-83-5 (C23H24ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)CCCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C23H24ClN5O2S/c1-15-26-27-20-14-25-22(17-6-2-3-7-19(17)24)18-13-16(32-23(18)29(15)20)5-4-8-21(30)28-9-11-31-12-10-28/h2-3,6-7,13H,4-5,8-12,14H2,1H3

InChIKey

WKVOWTMDBFFBQD-UHFFFAOYSA-N

Compound name

4-[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-morpholin-4-ylbutan-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]+	470.141176	210.9
[M+Na]+	492.123118	221.1
[M-H]-	468.126624	218.5
[M+NH4]+	487.167723	218.2
[M+K]+	508.097058	218.2
[M+H-H2O]+	452.131160	199.5
[M+HCOO]-	514.132101	215.3
[M+CH3COO]-	528.147751	218.4
[M+Na-2H]-	490.108566	206.3
[M]+	469.13335142	214.3
[M]-	469.13444858	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.141176

210.9

[M+Na]+

492.123118

221.1

[M-H]-

468.126624

218.5

[M+NH4]+

487.167723

218.2

[M+K]+

508.097058

218.2

[M+H-H2O]+

452.131160

199.5

[M+HCOO]-

514.132101

215.3

[M+CH3COO]-

528.147751

218.4

[M+Na-2H]-

490.108566

206.3

[M]+

469.13335142

214.3

[M]-

469.13444858

214.3

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

113825-83-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe