PubChemLite - Amino-benzyl-(4-fluorophenyl)-thioxo-[?]one (C25H20FN5OS2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C(N3C4=NC(=S)N(C(=C4SC3=N2)N)CC5=CC=CC=C5)C6=CC=C(C=C6)F)C(=O)C1

InChI

InChI=1S/C25H20FN5OS2/c26-16-11-9-15(10-12-16)20-19-17(7-4-8-18(19)32)28-25-31(20)23-21(34-25)22(27)30(24(33)29-23)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,20H,4,7-8,13,27H2

InChIKey

KKSVDZKMTGISPU-UHFFFAOYSA-N

Compound name

15-amino-14-benzyl-9-(4-fluorophenyl)-13-sulfanylidene-17-thia-2,10,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),11,15-tetraen-7-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]+	490.11662	210.2
[M+Na]+	512.09856	221.6
[M-H]-	488.10206	215.1
[M+NH4]+	507.14316	217.7
[M+K]+	528.07250	210.6
[M+H-H2O]+	472.10660	200.5
[M+HCOO]-	534.10754	213.1
[M+CH3COO]-	548.12319	216.8
[M+Na-2H]-	510.08401	209.4
[M]+	489.10879	210.3
[M]-	489.10989	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.11662

210.2

[M+Na]+

512.09856

221.6

[M-H]-

488.10206

215.1

[M+NH4]+

507.14316

217.7

[M+K]+

528.07250

210.6

[M+H-H2O]+

472.10660

200.5

[M+HCOO]-

534.10754

213.1

[M+CH3COO]-

548.12319

216.8

[M+Na-2H]-

510.08401

209.4

[M]+

489.10879

210.3

[M]-

489.10989

210.3

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

Amino-benzyl-(4-fluorophenyl)-thioxo-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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