PubChemLite - N-octyl-dioxo-[?]sulfonamide (C22H24N4O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCNS(=O)(=O)C1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=CC=N4)C2=O

InChI

InChI=1S/C22H24N4O4S/c1-2-3-4-5-6-7-13-24-31(29,30)15-10-11-18-17(14-15)19(27)21-25-20-16(9-8-12-23-20)22(28)26(18)21/h8-12,14,24H,2-7,13H2,1H3

InChIKey

UUAQQZRDOWDLJD-UHFFFAOYSA-N

Compound name

N-octyl-9,17-dioxo-2,4,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-14-sulfonamide

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]+	441.15910	206.1
[M+Na]+	463.14104	215.7
[M-H]-	439.14454	208.5
[M+NH4]+	458.18564	216.7
[M+K]+	479.11498	208.9
[M+H-H2O]+	423.14908	197.6
[M+HCOO]-	485.15002	218.0
[M+CH3COO]-	499.16567	231.4
[M+Na-2H]-	461.12649	210.4
[M]+	440.15127	214.9
[M]-	440.15237	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15910

206.1

[M+Na]+

463.14104

215.7

[M-H]-

439.14454

208.5

[M+NH4]+

458.18564

216.7

[M+K]+

479.11498

208.9

[M+H-H2O]+

423.14908

197.6

[M+HCOO]-

485.15002

218.0

[M+CH3COO]-

499.16567

231.4

[M+Na-2H]-

461.12649

210.4

[M]+

440.15127

214.9

[M]-

440.15237

214.9

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

N-octyl-dioxo-[?]sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe