PubChemLite - 371132-47-7 (C23H18N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CC=CO5

InChI

InChI=1S/C23H18N4O4S/c1-15-7-9-17(10-8-15)32(29,30)19-13-18-22(25-20-6-2-3-11-26(20)23(18)28)27(21(19)24)14-16-5-4-12-31-16/h2-13,24H,14H2,1H3

InChIKey

HBDBQJFHTDRORB-UHFFFAOYSA-N

Compound name

7-(furan-2-ylmethyl)-6-imino-5-(4-methylphenyl)sulfonyl-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]+	447.11218	207.6
[M+Na]+	469.09412	220.6
[M-H]-	445.09762	217.9
[M+NH4]+	464.13872	215.4
[M+K]+	485.06806	213.9
[M+H-H2O]+	429.10216	197.9
[M+HCOO]-	491.10310	222.7
[M+CH3COO]-	505.11875	217.6
[M+Na-2H]-	467.07957	212.8
[M]+	446.10435	214.9
[M]-	446.10545	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.11218

207.6

[M+Na]+

469.09412

220.6

[M-H]-

445.09762

217.9

[M+NH4]+

464.13872

215.4

[M+K]+

485.06806

213.9

[M+H-H2O]+

429.10216

197.9

[M+HCOO]-

491.10310

222.7

[M+CH3COO]-

505.11875

217.6

[M+Na-2H]-

467.07957

212.8

[M]+

446.10435

214.9

[M]-

446.10545

214.9

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

371132-47-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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