PubChemLite - 606953-01-9 (C22H15ClN4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC2=NC3=C(C=C(C(=N)N3CC4=CC=CO4)S(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N2C=C1

InChI

InChI=1S/C22H15ClN4O4S/c23-14-6-8-16(9-7-14)32(29,30)18-12-17-21(25-19-5-1-2-10-26(19)22(17)28)27(20(18)24)13-15-4-3-11-31-15/h1-12,24H,13H2

InChIKey

BPYQGWMNWOZDOO-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-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]+	467.05754	209.7
[M+Na]+	489.03948	223.6
[M-H]-	465.04298	220.0
[M+NH4]+	484.08408	217.6
[M+K]+	505.01342	216.4
[M+H-H2O]+	449.04752	200.4
[M+HCOO]-	511.04846	220.5
[M+CH3COO]-	525.06411	219.7
[M+Na-2H]-	487.02493	214.9
[M]+	466.04971	219.0
[M]-	466.05081	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.05754

209.7

[M+Na]+

489.03948

223.6

[M-H]-

465.04298

220.0

[M+NH4]+

484.08408

217.6

[M+K]+

505.01342

216.4

[M+H-H2O]+

449.04752

200.4

[M+HCOO]-

511.04846

220.5

[M+CH3COO]-

525.06411

219.7

[M+Na-2H]-

487.02493

214.9

[M]+

466.04971

219.0

[M]-

466.05081

219.0

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

606953-01-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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