PubChemLite - Schembl6441906 (C28H24FN3O3S)

Structural Information

Molecular Formula

SMILES

CSC1=CC=CC=C1C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C28H24FN3O3S/c1-36-23-10-6-5-9-19(23)20-11-12-22(29)24-21(17-30-25(20)24)26(33)28(35)32-15-13-31(14-16-32)27(34)18-7-3-2-4-8-18/h2-12,17,30H,13-16H2,1H3

InChIKey

RTFRKUBSOUHORE-UHFFFAOYSA-N

Compound name

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-methylsulfanylphenyl)-1H-indol-3-yl]ethane-1,2-dione

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]+	502.15953	218.9
[M+Na]+	524.14147	224.8
[M-H]-	500.14497	225.8
[M+NH4]+	519.18607	223.2
[M+K]+	540.11541	216.5
[M+H-H2O]+	484.14951	207.3
[M+HCOO]-	546.15045	225.5
[M+CH3COO]-	560.16610	224.5
[M+Na-2H]-	522.12692	213.5
[M]+	501.15170	217.6
[M]-	501.15280	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.15953

218.9

[M+Na]+

524.14147

224.8

[M-H]-

500.14497

225.8

[M+NH4]+

519.18607

223.2

[M+K]+

540.11541

216.5

[M+H-H2O]+

484.14951

207.3

[M+HCOO]-

546.15045

225.5

[M+CH3COO]-

560.16610

224.5

[M+Na-2H]-

522.12692

213.5

[M]+

501.15170

217.6

[M]-

501.15280

217.6

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

Schembl6441906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe