PubChemLite - 607382-81-0 (C22H22N4O3S)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)N4C=CC=CC4=N2

InChI

InChI=1S/C22H22N4O3S/c1-4-15(3)26-20(23)18(30(28,29)16-10-8-14(2)9-11-16)13-17-21(26)24-19-7-5-6-12-25(19)22(17)27/h5-13,15,23H,4H2,1-3H3

InChIKey

HXPPPWGSOJQUCH-UHFFFAOYSA-N

Compound name

7-butan-2-yl-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]+	423.14855	202.2
[M+Na]+	445.13049	213.7
[M-H]-	421.13399	207.7
[M+NH4]+	440.17509	210.6
[M+K]+	461.10443	205.9
[M+H-H2O]+	405.13853	192.1
[M+HCOO]-	467.13947	214.8
[M+CH3COO]-	481.15512	211.2
[M+Na-2H]-	443.11594	207.5
[M]+	422.14072	208.3
[M]-	422.14182	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.14855

202.2

[M+Na]+

445.13049

213.7

[M-H]-

421.13399

207.7

[M+NH4]+

440.17509

210.6

[M+K]+

461.10443

205.9

[M+H-H2O]+

405.13853

192.1

[M+HCOO]-

467.13947

214.8

[M+CH3COO]-

481.15512

211.2

[M+Na-2H]-

443.11594

207.5

[M]+

422.14072

208.3

[M]-

422.14182

208.3

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

607382-81-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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