PubChemLite - 2,3-bis[5-[(4-fluorophenyl)methyl]-2-thioxo-1,3,5-thiadiazinan-3-yl]propanoic acid (C23H24F2N4O2S4)

Structural Information

Molecular Formula

SMILES

C1N(CSC(=S)N1CC(C(=O)O)N2CN(CSC2=S)CC3=CC=C(C=C3)F)CC4=CC=C(C=C4)F

InChI

InChI=1S/C23H24F2N4O2S4/c24-18-5-1-16(2-6-18)9-26-12-28(22(32)34-14-26)11-20(21(30)31)29-13-27(15-35-23(29)33)10-17-3-7-19(25)8-4-17/h1-8,20H,9-15H2,(H,30,31)

InChIKey

IWHWCWDCQKCWIO-UHFFFAOYSA-N

Compound name

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

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]+	555.08228	208.1
[M+Na]+	577.06422	212.1
[M-H]-	553.06772	206.5
[M+NH4]+	572.10882	207.1
[M+K]+	593.03816	198.6
[M+H-H2O]+	537.07226	199.0
[M+HCOO]-	599.07320	194.8
[M+CH3COO]-	613.08885	209.3
[M+Na-2H]-	575.04967	203.5
[M]+	554.07445	199.0
[M]-	554.07555	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.08228

208.1

[M+Na]+

577.06422

212.1

[M-H]-

553.06772

206.5

[M+NH4]+

572.10882

207.1

[M+K]+

593.03816

198.6

[M+H-H2O]+

537.07226

199.0

[M+HCOO]-

599.07320

194.8

[M+CH3COO]-

613.08885

209.3

[M+Na-2H]-

575.04967

203.5

[M]+

554.07445

199.0

[M]-

554.07555

199.0

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]propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe