PubChemLite - 370868-72-7 (C25H20N4O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H20N4O3S/c1-17-9-8-14-28-23(17)27-24-20(25(28)30)15-21(33(31,32)19-12-6-3-7-13-19)22(26)29(24)16-18-10-4-2-5-11-18/h2-15,26H,16H2,1H3

InChIKey

KHMISPNDKUSAMZ-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-7-benzyl-6-imino-11-methyl-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]+	457.13288	211.9
[M+Na]+	479.11482	223.6
[M-H]-	455.11832	220.2
[M+NH4]+	474.15942	218.2
[M+K]+	495.08876	214.4
[M+H-H2O]+	439.12286	200.0
[M+HCOO]-	501.12380	225.6
[M+CH3COO]-	515.13945	220.3
[M+Na-2H]-	477.10027	218.9
[M]+	456.12505	216.5
[M]-	456.12615	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.13288

211.9

[M+Na]+

479.11482

223.6

[M-H]-

455.11832

220.2

[M+NH4]+

474.15942

218.2

[M+K]+

495.08876

214.4

[M+H-H2O]+

439.12286

200.0

[M+HCOO]-

501.12380

225.6

[M+CH3COO]-

515.13945

220.3

[M+Na-2H]-

477.10027

218.9

[M]+

456.12505

216.5

[M]-

456.12615

216.5

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

370868-72-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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