PubChemLite - 577764-47-7 (C23H16ClN5O3S)

Structural Information

Molecular Formula

SMILES

C1=CC2=NC3=C(C=C(C(=N)N3CC4=CN=CC=C4)S(=O)(=O)C5=CC=C(C=C5)Cl)C(=O)N2C=C1

InChI

InChI=1S/C23H16ClN5O3S/c24-16-6-8-17(9-7-16)33(31,32)19-12-18-22(27-20-5-1-2-11-28(20)23(18)30)29(21(19)25)14-15-4-3-10-26-13-15/h1-13,25H,14H2

InChIKey

INOFLMNTNXKLHS-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-6-imino-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]+	478.07350	212.3
[M+Na]+	500.05544	225.4
[M-H]-	476.05894	219.5
[M+NH4]+	495.10004	217.4
[M+K]+	516.02938	215.5
[M+H-H2O]+	460.06348	200.6
[M+HCOO]-	522.06442	220.8
[M+CH3COO]-	536.08007	220.5
[M+Na-2H]-	498.04089	220.1
[M]+	477.06567	219.0
[M]-	477.06677	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.07350

212.3

[M+Na]+

500.05544

225.4

[M-H]-

476.05894

219.5

[M+NH4]+

495.10004

217.4

[M+K]+

516.02938

215.5

[M+H-H2O]+

460.06348

200.6

[M+HCOO]-

522.06442

220.8

[M+CH3COO]-

536.08007

220.5

[M+Na-2H]-

498.04089

220.1

[M]+

477.06567

219.0

[M]-

477.06677

219.0

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

577764-47-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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