PubChemLite - 606959-86-8 (C24H19N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H19N5O3S/c1-16-7-6-12-28-22(16)27-23-19(24(28)30)13-20(33(31,32)18-9-3-2-4-10-18)21(25)29(23)15-17-8-5-11-26-14-17/h2-14,25H,15H2,1H3

InChIKey

RHXBNRNMWGKOTB-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-6-imino-11-methyl-7-(pyridin-3-ylmethyl)-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]+	458.12813	212.5
[M+Na]+	480.11007	224.7
[M-H]-	456.11357	219.7
[M+NH4]+	475.15467	217.4
[M+K]+	496.08401	215.0
[M+H-H2O]+	440.11811	200.3
[M+HCOO]-	502.11905	225.2
[M+CH3COO]-	516.13470	220.5
[M+Na-2H]-	478.09552	220.1
[M]+	457.12030	217.1
[M]-	457.12140	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.12813

212.5

[M+Na]+

480.11007

224.7

[M-H]-

456.11357

219.7

[M+NH4]+

475.15467

217.4

[M+K]+

496.08401

215.0

[M+H-H2O]+

440.11811

200.3

[M+HCOO]-

502.11905

225.2

[M+CH3COO]-

516.13470

220.5

[M+Na-2H]-

478.09552

220.1

[M]+

457.12030

217.1

[M]-

457.12140

217.1

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

606959-86-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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