PubChemLite - 144 & isoniazid (C22H21Cl2N5O3S)

Structural Information

Molecular Formula

SMILES

CCSC1=NN=C(N1NC(=O)C)COC2=CC=CC=C2C3=NOC(C3)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C22H21Cl2N5O3S/c1-3-33-22-26-25-21(29(22)27-13(2)30)12-31-19-7-5-4-6-16(19)18-11-20(32-28-18)15-9-8-14(23)10-17(15)24/h4-10,20H,3,11-12H2,1-2H3,(H,27,30)

InChIKey

IDNVTKJVDXASIK-UHFFFAOYSA-N

Compound name

N-[3-[[2-[5-(2,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]phenoxy]methyl]-5-ethylsulfanyl-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]+	506.08150	216.7
[M+Na]+	528.06344	226.4
[M-H]-	504.06694	226.0
[M+NH4]+	523.10804	222.3
[M+K]+	544.03738	220.3
[M+H-H2O]+	488.07148	206.8
[M+HCOO]-	550.07242	221.3
[M+CH3COO]-	564.08807	224.6
[M+Na-2H]-	526.04889	210.7
[M]+	505.07367	226.0
[M]-	505.07477	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.08150

216.7

[M+Na]+

528.06344

226.4

[M-H]-

504.06694

226.0

[M+NH4]+

523.10804

222.3

[M+K]+

544.03738

220.3

[M+H-H2O]+

488.07148

206.8

[M+HCOO]-

550.07242

221.3

[M+CH3COO]-

564.08807

224.6

[M+Na-2H]-

526.04889

210.7

[M]+

505.07367

226.0

[M]-

505.07477

226.0

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

144 & isoniazid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe