PubChemLite - Schembl7487793 (C23H19FN4O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)F)C4=CC=CC=C4

InChI

InChI=1S/C23H19FN4O3S2/c24-33(30,31)19-13-11-18(12-14-19)21(29)26-23-28-27-22(32-23)25-15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,25,27)(H,26,28,29)

InChIKey

VGMMSEZDDARFRB-UHFFFAOYSA-N

Compound name

4-[[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride

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]+	483.09554	207.8
[M+Na]+	505.07748	213.8
[M-H]-	481.08098	216.2
[M+NH4]+	500.12208	213.6
[M+K]+	521.05142	206.0
[M+H-H2O]+	465.08552	197.4
[M+HCOO]-	527.08646	218.5
[M+CH3COO]-	541.10211	214.8
[M+Na-2H]-	503.06293	209.5
[M]+	482.08771	208.7
[M]-	482.08881	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.09554

207.8

[M+Na]+

505.07748

213.8

[M-H]-

481.08098

216.2

[M+NH4]+

500.12208

213.6

[M+K]+

521.05142

206.0

[M+H-H2O]+

465.08552

197.4

[M+HCOO]-

527.08646

218.5

[M+CH3COO]-

541.10211

214.8

[M+Na-2H]-

503.06293

209.5

[M]+

482.08771

208.7

[M]-

482.08881

208.7

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

Schembl7487793

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe