PubChemLite - 371137-97-2 (C21H20N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H20N4O4S/c1-14-7-6-10-25-19(14)23-20-16(21(25)26)13-17(18(22)24(20)11-12-29-2)30(27,28)15-8-4-3-5-9-15/h3-10,13,22H,11-12H2,1-2H3

InChIKey

IPXLONAHDFHLLB-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-6-imino-7-(2-methoxyethyl)-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]+	425.12778	201.9
[M+Na]+	447.10972	213.8
[M-H]-	423.11322	207.4
[M+NH4]+	442.15432	210.1
[M+K]+	463.08366	206.4
[M+H-H2O]+	407.11776	191.5
[M+HCOO]-	469.11870	216.0
[M+CH3COO]-	483.13435	211.1
[M+Na-2H]-	445.09517	208.7
[M]+	424.11995	209.4
[M]-	424.12105	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.12778

201.9

[M+Na]+

447.10972

213.8

[M-H]-

423.11322

207.4

[M+NH4]+

442.15432

210.1

[M+K]+

463.08366

206.4

[M+H-H2O]+

407.11776

191.5

[M+HCOO]-

469.11870

216.0

[M+CH3COO]-

483.13435

211.1

[M+Na-2H]-

445.09517

208.7

[M]+

424.11995

209.4

[M]-

424.12105

209.4

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

371137-97-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe