PubChemLite - Fe3xq66qcx (C20H20Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC=NC=C2)S(=O)(=O)C3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C20H20Cl2N4O4S/c1-12(2)18-19(31(28,29)16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-30-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)

InChIKey

GFXVKXHAKSUYGO-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfonyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate

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]+	483.06551	207.7
[M+Na]+	505.04745	217.0
[M-H]-	481.05095	214.2
[M+NH4]+	500.09205	214.8
[M+K]+	521.02139	210.4
[M+H-H2O]+	465.05549	199.4
[M+HCOO]-	527.05643	211.8
[M+CH3COO]-	541.07208	232.4
[M+Na-2H]-	503.03290	204.7
[M]+	482.05768	216.1
[M]-	482.05878	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.06551

207.7

[M+Na]+

505.04745

217.0

[M-H]-

481.05095

214.2

[M+NH4]+

500.09205

214.8

[M+K]+

521.02139

210.4

[M+H-H2O]+

465.05549

199.4

[M+HCOO]-

527.05643

211.8

[M+CH3COO]-

541.07208

232.4

[M+Na-2H]-

503.03290

204.7

[M]+

482.05768

216.1

[M]-

482.05878

216.1

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

Fe3xq66qcx

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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