PubChemLite - 2,3-bis[5-[(4-fluorophenyl)methyl]-2-thioxo-1,3,5-thiadiazinan-3-yl]-n,n-dimethyl-propanamide (C25H29F2N5OS4)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)C(CN1CN(CSC1=S)CC2=CC=C(C=C2)F)N3CN(CSC3=S)CC4=CC=C(C=C4)F

InChI

InChI=1S/C25H29F2N5OS4/c1-28(2)23(33)22(32-15-30(17-37-25(32)35)12-19-5-9-21(27)10-6-19)13-31-14-29(16-36-24(31)34)11-18-3-7-20(26)8-4-18/h3-10,22H,11-17H2,1-2H3

InChIKey

PUARXEHZNRHPLO-UHFFFAOYSA-N

Compound name

2,3-bis[5-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3,5-thiadiazinan-3-yl]-N,N-dimethylpropanamide

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]+	582.12958	216.2
[M+Na]+	604.11152	219.4
[M-H]-	580.11502	216.5
[M+NH4]+	599.15612	215.1
[M+K]+	620.08546	206.7
[M+H-H2O]+	564.11956	205.9
[M+HCOO]-	626.12050	204.3
[M+CH3COO]-	640.13615	217.2
[M+Na-2H]-	602.09697	211.5
[M]+	581.12175	208.4
[M]-	581.12285	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.12958

216.2

[M+Na]+

604.11152

219.4

[M-H]-

580.11502

216.5

[M+NH4]+

599.15612

215.1

[M+K]+

620.08546

206.7

[M+H-H2O]+

564.11956

205.9

[M+HCOO]-

626.12050

204.3

[M+CH3COO]-

640.13615

217.2

[M+Na-2H]-

602.09697

211.5

[M]+

581.12175

208.4

[M]-

581.12285

208.4

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

2,3-bis[5-[(4-fluorophenyl)methyl]-2-thioxo-1,3,5-thiadiazinan-3-yl]-n,n-dimethyl-propanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe