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	198.1
[M+Na]+	457.13049	214.7
[M+NH4]+	452.17509	204.9
[M+K]+	473.10443	204.4
[M-H]-	433.13399	203.9
[M+Na-2H]-	455.11594	207.7
[M]+	434.14072	202.7
[M]-	434.14182	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.14855

198.1

[M+Na]+

457.13049

214.7

[M+NH4]+

452.17509

204.9

[M+K]+

473.10443

204.4

[M-H]-

433.13399

203.9

[M+Na-2H]-

455.11594

207.7

[M]+

434.14072

202.7

[M]-

434.14182

202.7

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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