PubChemLite - Ns00117786 (C23H22FN4O2S)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)NC2=[N+](C=CC(=C2)C3=C(NC(=N3)S(=O)C)C4=CC=C(C=C4)F)O

InChI

InChI=1S/C23H21FN4O2S/c1-15(16-6-4-3-5-7-16)25-20-14-18(12-13-28(20)29)22-21(26-23(27-22)31(2)30)17-8-10-19(24)11-9-17/h3-15,29H,1-2H3,(H,25,26,27)/p+1

InChIKey

XCXUHCXNRURMFV-UHFFFAOYSA-O

Compound name

4-[5-(4-fluorophenyl)-2-methylsulfinyl-1H-imidazol-4-yl]-1-hydroxy-N-(1-phenylethyl)pyridin-1-ium-2-amine

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]+	438.15202	201.6
[M+Na]+	460.13396	208.5
[M-H]-	436.13746	207.9
[M+NH4]+	455.17856	207.0
[M+K]+	476.10790	194.4
[M+H-H2O]+	420.14200	193.0
[M+HCOO]-	482.14294	212.6
[M+CH3COO]-	496.15859	219.0
[M+Na-2H]-	458.11941	201.4
[M]+	437.14419	199.5
[M]-	437.14529	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.15202

201.6

[M+Na]+

460.13396

208.5

[M-H]-

436.13746

207.9

[M+NH4]+

455.17856

207.0

[M+K]+

476.10790

194.4

[M+H-H2O]+

420.14200

193.0

[M+HCOO]-

482.14294

212.6

[M+CH3COO]-

496.15859

219.0

[M+Na-2H]-

458.11941

201.4

[M]+

437.14419

199.5

[M]-

437.14529

199.5

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

Ns00117786

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe