PubChemLite - 154 & isoniazid (C28H25Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CCCSC1=NN=C(N1NC(=O)C2=CC=CC=C2)COC3=CC=CC=C3C4=NOC(C4)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C28H25Cl2N5O3S/c1-2-14-39-28-32-31-26(35(28)33-27(36)18-8-4-3-5-9-18)17-37-24-11-7-6-10-21(24)23-16-25(38-34-23)20-13-12-19(29)15-22(20)30/h3-13,15,25H,2,14,16-17H2,1H3,(H,33,36)

InChIKey

VVRKNBQZPKOXOS-UHFFFAOYSA-N

Compound name

N-[3-[[2-[5-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]methyl]-5-propylsulfanyl-1,2,4-triazol-4-yl]benzamide

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]+	582.11278	234.3
[M+Na]+	604.09472	242.6
[M-H]-	580.09822	246.0
[M+NH4]+	599.13932	236.3
[M+K]+	620.06866	235.5
[M+H-H2O]+	564.10276	222.8
[M+HCOO]-	626.10370	238.3
[M+CH3COO]-	640.11935	240.6
[M+Na-2H]-	602.08017	227.8
[M]+	581.10495	243.3
[M]-	581.10605	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.11278

234.3

[M+Na]+

604.09472

242.6

[M-H]-

580.09822

246.0

[M+NH4]+

599.13932

236.3

[M+K]+

620.06866

235.5

[M+H-H2O]+

564.10276

222.8

[M+HCOO]-

626.10370

238.3

[M+CH3COO]-

640.11935

240.6

[M+Na-2H]-

602.08017

227.8

[M]+

581.10495

243.3

[M]-

581.10605

243.3

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

154 & isoniazid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe