PubChemLite - Nsc695646 (C26H26ClN5OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCN2C(=O)N3C(=N2)CSC4=C3C=CC5=CC=CC=C54)C6=CC(=CC=C6)Cl

InChI

InChI=1S/C26H26ClN5OS/c27-20-6-3-7-21(17-20)30-15-13-29(14-16-30)11-4-12-31-26(33)32-23-10-9-19-5-1-2-8-22(19)25(23)34-18-24(32)28-31/h1-3,5-10,17H,4,11-16,18H2

InChIKey

IFJGFQAURHHDFU-UHFFFAOYSA-N

Compound name

13-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,14-hexaen-12-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]+	492.16194	216.1
[M+Na]+	514.14388	225.8
[M-H]-	490.14738	220.9
[M+NH4]+	509.18848	222.3
[M+K]+	530.11782	215.6
[M+H-H2O]+	474.15192	203.4
[M+HCOO]-	536.15286	217.5
[M+CH3COO]-	550.16851	222.0
[M+Na-2H]-	512.12933	215.3
[M]+	491.15411	218.9
[M]-	491.15521	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.16194

216.1

[M+Na]+

514.14388

225.8

[M-H]-

490.14738

220.9

[M+NH4]+

509.18848

222.3

[M+K]+

530.11782

215.6

[M+H-H2O]+

474.15192

203.4

[M+HCOO]-

536.15286

217.5

[M+CH3COO]-

550.16851

222.0

[M+Na-2H]-

512.12933

215.3

[M]+

491.15411

218.9

[M]-

491.15521

218.9

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

Nsc695646

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe