PubChemLite - 145 & isoniazid (C23H23Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CCCSC1=NN=C(N1NC(=O)C)COC2=CC=CC=C2C3=NOC(C3)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C23H23Cl2N5O3S/c1-3-10-34-23-27-26-22(30(23)28-14(2)31)13-32-20-7-5-4-6-17(20)19-12-21(33-29-19)16-9-8-15(24)11-18(16)25/h4-9,11,21H,3,10,12-13H2,1-2H3,(H,28,31)

InChIKey

LKGCOVOWAJQJHX-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]acetamide

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]+	520.09712	220.7
[M+Na]+	542.07906	229.9
[M-H]-	518.08256	229.8
[M+NH4]+	537.12366	225.7
[M+K]+	558.05300	223.6
[M+H-H2O]+	502.08710	210.6
[M+HCOO]-	564.08804	225.0
[M+CH3COO]-	578.10369	228.1
[M+Na-2H]-	540.06451	214.2
[M]+	519.08929	230.3
[M]-	519.09039	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.09712

220.7

[M+Na]+

542.07906

229.9

[M-H]-

518.08256

229.8

[M+NH4]+

537.12366

225.7

[M+K]+

558.05300

223.6

[M+H-H2O]+

502.08710

210.6

[M+HCOO]-

564.08804

225.0

[M+CH3COO]-

578.10369

228.1

[M+Na-2H]-

540.06451

214.2

[M]+

519.08929

230.3

[M]-

519.09039

230.3

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

145 & isoniazid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe