PubChemLite - 2-(2-benzylsulfanyl-6,7-dichloro-imidazo[4,5-b]quinoxalin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (C21H18Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CSC2=NC3=NC4=CC(=C(C=C4N=C3N2C5C(C(C(O5)CO)O)O)Cl)Cl

InChI

InChI=1S/C21H18Cl2N4O4S/c22-11-6-13-14(7-12(11)23)25-19-18(24-13)26-21(32-9-10-4-2-1-3-5-10)27(19)20-17(30)16(29)15(8-28)31-20/h1-7,15-17,20,28-30H,8-9H2

InChIKey

QNYKPMBYBADSLV-UHFFFAOYSA-N

Compound name

2-(2-benzylsulfanyl-6,7-dichloroimidazo[4,5-b]quinoxalin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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]+	493.04985	208.2
[M+Na]+	515.03179	220.5
[M-H]-	491.03529	213.2
[M+NH4]+	510.07639	215.4
[M+K]+	531.00573	213.8
[M+H-H2O]+	475.03983	201.5
[M+HCOO]-	537.04077	207.3
[M+CH3COO]-	551.05642	216.0
[M+Na-2H]-	513.01724	204.4
[M]+	492.04202	217.0
[M]-	492.04312	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.04985

208.2

[M+Na]+

515.03179

220.5

[M-H]-

491.03529

213.2

[M+NH4]+

510.07639

215.4

[M+K]+

531.00573

213.8

[M+H-H2O]+

475.03983

201.5

[M+HCOO]-

537.04077

207.3

[M+CH3COO]-

551.05642

216.0

[M+Na-2H]-

513.01724

204.4

[M]+

492.04202

217.0

[M]-

492.04312

217.0

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

2-(2-benzylsulfanyl-6,7-dichloro-imidazo[4,5-b]quinoxalin-3-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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