PubChemLite - 606955-69-5 (C23H21ClN4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCC4)S(=O)(=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C23H21ClN4O3S/c1-14-5-4-12-27-21(14)26-22-18(23(27)29)13-19(20(25)28(22)16-6-2-3-7-16)32(30,31)17-10-8-15(24)9-11-17/h4-5,8-13,16,25H,2-3,6-7H2,1H3

InChIKey

MKCGMTMTXSMABR-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfonyl-7-cyclopentyl-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]+	469.10958	212.3
[M+Na]+	491.09152	224.5
[M-H]-	467.09502	221.1
[M+NH4]+	486.13612	221.5
[M+K]+	507.06546	215.8
[M+H-H2O]+	451.09956	203.0
[M+HCOO]-	513.10050	220.6
[M+CH3COO]-	527.11615	221.1
[M+Na-2H]-	489.07697	214.2
[M]+	468.10175	217.9
[M]-	468.10285	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.10958

212.3

[M+Na]+

491.09152

224.5

[M-H]-

467.09502

221.1

[M+NH4]+

486.13612

221.5

[M+K]+

507.06546

215.8

[M+H-H2O]+

451.09956

203.0

[M+HCOO]-

513.10050

220.6

[M+CH3COO]-

527.11615

221.1

[M+Na-2H]-

489.07697

214.2

[M]+

468.10175

217.9

[M]-

468.10285

217.9

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

606955-69-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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