PubChemLite - 573694-78-7 (C21H19ClN4O3S)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C21H19ClN4O3S/c1-3-10-25-18(23)17(30(28,29)15-8-6-14(22)7-9-15)12-16-20(25)24-19-13(2)5-4-11-26(19)21(16)27/h4-9,11-12,23H,3,10H2,1-2H3

InChIKey

NDCKAWUJSHMJGQ-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-6-imino-11-methyl-7-propyl-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]+	443.09392	204.7
[M+Na]+	465.07586	218.4
[M-H]-	441.07936	210.6
[M+NH4]+	460.12046	213.7
[M+K]+	481.04980	209.5
[M+H-H2O]+	425.08390	195.2
[M+HCOO]-	487.08484	214.1
[M+CH3COO]-	501.10049	214.2
[M+Na-2H]-	463.06131	210.1
[M]+	442.08609	213.6
[M]-	442.08719	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.09392

204.7

[M+Na]+

465.07586

218.4

[M-H]-

441.07936

210.6

[M+NH4]+

460.12046

213.7

[M+K]+

481.04980

209.5

[M+H-H2O]+

425.08390

195.2

[M+HCOO]-

487.08484

214.1

[M+CH3COO]-

501.10049

214.2

[M+Na-2H]-

463.06131

210.1

[M]+

442.08609

213.6

[M]-

442.08719

213.6

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

573694-78-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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