PubChemLite - 606958-77-4 (C22H22N4O3S)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)N4C=CC=C(C4=N2)C

InChI

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

InChIKey

MEMQSKPYPZTSIR-UHFFFAOYSA-N

Compound name

6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-7-propyl-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	204.1
[M+Na]+	445.13049	216.8
[M-H]-	421.13399	209.8
[M+NH4]+	440.17509	212.9
[M+K]+	461.10443	208.4
[M+H-H2O]+	405.13853	193.8
[M+HCOO]-	467.13947	217.6
[M+CH3COO]-	481.15512	213.4
[M+Na-2H]-	443.11594	209.3
[M]+	422.14072	211.0
[M]-	422.14182	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.14855

204.1

[M+Na]+

445.13049

216.8

[M-H]-

421.13399

209.8

[M+NH4]+

440.17509

212.9

[M+K]+

461.10443

208.4

[M+H-H2O]+

405.13853

193.8

[M+HCOO]-

467.13947

217.6

[M+CH3COO]-

481.15512

213.4

[M+Na-2H]-

443.11594

209.3

[M]+

422.14072

211.0

[M]-

422.14182

211.0

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

606958-77-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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