PubChemLite - 3-benzenesulfonyl-1-cyclohexyl-2-imino-1,2-dihydro-1,9,10a-triaza-anthracen-10-one (C23H22N4O3S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C2=N)S(=O)(=O)C4=CC=CC=C4)C(=O)N5C=CC=CC5=N3

InChI

InChI=1S/C23H22N4O3S/c24-21-19(31(29,30)17-11-5-2-6-12-17)15-18-22(27(21)16-9-3-1-4-10-16)25-20-13-7-8-14-26(20)23(18)28/h2,5-8,11-16,24H,1,3-4,9-10H2

InChIKey

QVGODTZBXPDHQX-UHFFFAOYSA-N

Compound name

5-(benzenesulfonyl)-7-cyclohexyl-6-imino-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]+	435.14855	202.3
[M+Na]+	457.13049	211.3
[M-H]-	433.13399	209.3
[M+NH4]+	452.17509	209.1
[M+K]+	473.10443	202.9
[M+H-H2O]+	417.13853	190.7
[M+HCOO]-	479.13947	212.8
[M+CH3COO]-	493.15512	210.0
[M+Na-2H]-	455.11594	208.5
[M]+	434.14072	202.0
[M]-	434.14182	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.14855

202.3

[M+Na]+

457.13049

211.3

[M-H]-

433.13399

209.3

[M+NH4]+

452.17509

209.1

[M+K]+

473.10443

202.9

[M+H-H2O]+

417.13853

190.7

[M+HCOO]-

479.13947

212.8

[M+CH3COO]-

493.15512

210.0

[M+Na-2H]-

455.11594

208.5

[M]+

434.14072

202.0

[M]-

434.14182

202.0

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

3-benzenesulfonyl-1-cyclohexyl-2-imino-1,2-dihydro-1,9,10a-triaza-anthracen-10-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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