PubChemLite - Chembl377621 (C21H18FN3O5S)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)OC1=C2C(=C)N(C(=C2C(=O)C3=C1C=CC=N3)O)CC4=CC=C(C=C4)F

InChI

InChI=1S/C21H18FN3O5S/c1-12-16-17(21(27)25(12)11-13-6-8-14(22)9-7-13)19(26)18-15(5-4-10-23-18)20(16)30-31(28,29)24(2)3/h4-10,27H,1,11H2,2-3H3

InChIKey

GUWKSCKDJIFQIQ-UHFFFAOYSA-N

Compound name

[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methylidene-9-oxopyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate

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]+	444.10240	202.8
[M+Na]+	466.08434	213.9
[M-H]-	442.08784	208.9
[M+NH4]+	461.12894	213.7
[M+K]+	482.05828	208.5
[M+H-H2O]+	426.09238	194.1
[M+HCOO]-	488.09332	216.1
[M+CH3COO]-	502.10897	232.5
[M+Na-2H]-	464.06979	204.5
[M]+	443.09457	210.3
[M]-	443.09567	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.10240

202.8

[M+Na]+

466.08434

213.9

[M-H]-

442.08784

208.9

[M+NH4]+

461.12894

213.7

[M+K]+

482.05828

208.5

[M+H-H2O]+

426.09238

194.1

[M+HCOO]-

488.09332

216.1

[M+CH3COO]-

502.10897

232.5

[M+Na-2H]-

464.06979

204.5

[M]+

443.09457

210.3

[M]-

443.09567

210.3

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

Chembl377621

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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