PubChemLite - 132418-45-2 (C25H20ClFN6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC5=CC=C(C=C5)F)C(=NC2)C6=CC=CC=C6Cl

InChI

InChI=1S/C25H20ClFN6S2/c1-14-30-31-21-12-28-23(17-4-2-3-5-19(17)26)22-18-10-11-32(13-20(18)35-24(22)33(14)21)25(34)29-16-8-6-15(27)7-9-16/h2-9H,10-13H2,1H3,(H,29,34)

InChIKey

JRHUSENIYNLKDX-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-N-(4-fluorophenyl)-3-methyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

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]+	523.09364	219.5
[M+Na]+	545.07558	232.6
[M-H]-	521.07908	226.9
[M+NH4]+	540.12018	228.0
[M+K]+	561.04952	226.8
[M+H-H2O]+	505.08362	210.0
[M+HCOO]-	567.08456	220.9
[M+CH3COO]-	581.10021	226.6
[M+Na-2H]-	543.06103	216.3
[M]+	522.08581	222.3
[M]-	522.08691	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.09364

219.5

[M+Na]+

545.07558

232.6

[M-H]-

521.07908

226.9

[M+NH4]+

540.12018

228.0

[M+K]+

561.04952

226.8

[M+H-H2O]+

505.08362

210.0

[M+HCOO]-

567.08456

220.9

[M+CH3COO]-

581.10021

226.6

[M+Na-2H]-

543.06103

216.3

[M]+

522.08581

222.3

[M]-

522.08691

222.3

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

132418-45-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe