PubChemLite - 123277-34-9 (C21H26ClN3O4S2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C3=C(S1(=O)=O)C=C(S3)Cl)OC(=NC4CCCCC4)N(C2=O)C5CCCCC5

InChI

InChI=1S/C21H26ClN3O4S2/c1-24-17-18(19-15(31(24,27)28)12-16(22)30-19)29-21(23-13-8-4-2-5-9-13)25(20(17)26)14-10-6-3-7-11-14/h12-14H,2-11H2,1H3

InChIKey

DUMCHUWJGFOZMF-UHFFFAOYSA-N

Compound name

4-chloro-11-cyclohexyl-12-cyclohexylimino-8-methyl-7,7-dioxo-13-oxa-3,7lambda6-dithia-8,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4-trien-10-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]+	484.11260	206.4
[M+Na]+	506.09454	214.9
[M-H]-	482.09804	215.4
[M+NH4]+	501.13914	217.8
[M+K]+	522.06848	209.5
[M+H-H2O]+	466.10258	199.6
[M+HCOO]-	528.10352	206.4
[M+CH3COO]-	542.11917	214.1
[M+Na-2H]-	504.07999	205.7
[M]+	483.10477	208.6
[M]-	483.10587	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.11260

206.4

[M+Na]+

506.09454

214.9

[M-H]-

482.09804

215.4

[M+NH4]+

501.13914

217.8

[M+K]+

522.06848

209.5

[M+H-H2O]+

466.10258

199.6

[M+HCOO]-

528.10352

206.4

[M+CH3COO]-

542.11917

214.1

[M+Na-2H]-

504.07999

205.7

[M]+

483.10477

208.6

[M]-

483.10587

208.6

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

123277-34-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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