PubChemLite - 606951-74-0 (C22H16N4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CC=CO5

InChI

InChI=1S/C22H16N4O4S/c23-20-18(31(28,29)16-8-2-1-3-9-16)13-17-21(26(20)14-15-7-6-12-30-15)24-19-10-4-5-11-25(19)22(17)27/h1-13,23H,14H2

InChIKey

FARMGZOKGMKZCG-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

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]+	433.09651	202.0
[M+Na]+	455.07845	214.7
[M-H]-	431.08195	212.1
[M+NH4]+	450.12305	210.1
[M+K]+	471.05239	208.2
[M+H-H2O]+	415.08649	192.3
[M+HCOO]-	477.08743	217.6
[M+CH3COO]-	491.10308	212.2
[M+Na-2H]-	453.06390	208.5
[M]+	432.08868	208.6
[M]-	432.08978	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.09651

202.0

[M+Na]+

455.07845

214.7

[M-H]-

431.08195

212.1

[M+NH4]+

450.12305

210.1

[M+K]+

471.05239

208.2

[M+H-H2O]+

415.08649

192.3

[M+HCOO]-

477.08743

217.6

[M+CH3COO]-

491.10308

212.2

[M+Na-2H]-

453.06390

208.5

[M]+

432.08868

208.6

[M]-

432.08978

208.6

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

606951-74-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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