PubChemLite - 606962-56-5 (C22H21ClN4O3S)

Structural Information

Molecular Formula

SMILES

CCCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N4C=CC=C(C4=N2)C

InChI

InChI=1S/C22H21ClN4O3S/c1-3-4-11-26-19(24)18(31(29,30)16-9-7-15(23)8-10-16)13-17-21(26)25-20-14(2)6-5-12-27(20)22(17)28/h5-10,12-13,24H,3-4,11H2,1-2H3

InChIKey

YTAXIHMZHSJCFQ-UHFFFAOYSA-N

Compound name

7-butyl-5-(4-chlorophenyl)sulfonyl-6-imino-11-methyl-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]+	457.10958	209.0
[M+Na]+	479.09152	222.2
[M-H]-	455.09502	214.6
[M+NH4]+	474.13612	217.3
[M+K]+	495.06546	213.0
[M+H-H2O]+	439.09956	199.2
[M+HCOO]-	501.10050	218.0
[M+CH3COO]-	515.11615	218.0
[M+Na-2H]-	477.07697	213.9
[M]+	456.10175	218.1
[M]-	456.10285	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.10958

209.0

[M+Na]+

479.09152

222.2

[M-H]-

455.09502

214.6

[M+NH4]+

474.13612

217.3

[M+K]+

495.06546

213.0

[M+H-H2O]+

439.09956

199.2

[M+HCOO]-

501.10050

218.0

[M+CH3COO]-

515.11615

218.0

[M+Na-2H]-

477.07697

213.9

[M]+

456.10175

218.1

[M]-

456.10285

218.1

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

606962-56-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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