PubChemLite - 133714-99-5 (C24H26ClN5O3S)

Structural Information

Molecular Formula

SMILES

CCCOC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C24H26ClN5O3S/c1-2-11-33-24-28-27-20-15-26-22(17-5-3-4-6-19(17)25)18-14-16(34-23(18)30(20)24)7-8-21(31)29-9-12-32-13-10-29/h3-6,14H,2,7-13,15H2,1H3

InChIKey

RBSRFYOUWWBUFO-UHFFFAOYSA-N

Compound name

3-[7-(2-chlorophenyl)-13-propoxy-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-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]+	500.15178	216.8
[M+Na]+	522.13372	226.1
[M-H]-	498.13722	224.3
[M+NH4]+	517.17832	222.7
[M+K]+	538.10766	223.9
[M+H-H2O]+	482.14176	205.2
[M+HCOO]-	544.14270	221.0
[M+CH3COO]-	558.15835	223.7
[M+Na-2H]-	520.11917	212.1
[M]+	499.14395	221.7
[M]-	499.14505	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.15178

216.8

[M+Na]+

522.13372

226.1

[M-H]-

498.13722

224.3

[M+NH4]+

517.17832

222.7

[M+K]+

538.10766

223.9

[M+H-H2O]+

482.14176

205.2

[M+HCOO]-

544.14270

221.0

[M+CH3COO]-

558.15835

223.7

[M+Na-2H]-

520.11917

212.1

[M]+

499.14395

221.7

[M]-

499.14505

221.7

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

133714-99-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe