PubChemLite - Chembl106707 (C25H26Cl2O5S3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCCCC(=S)OC)C2=CC(=C(C(=C2)Cl)OC)C(=S)OC)C(=S)OC

InChI

InChI=1S/C25H26Cl2O5S3/c1-28-21(33)9-7-6-8-16(14-10-17(24(34)31-4)22(29-2)19(26)12-14)15-11-18(25(35)32-5)23(30-3)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3

InChIKey

IWWHDGHSHQDIDM-UHFFFAOYSA-N

Compound name

O-methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbothioylphenyl)-6-methoxy-6-sulfanylidenehex-1-enyl]-2-methoxybenzenecarbothioate

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]+	573.03918	216.1
[M+Na]+	595.02112	220.8
[M-H]-	571.02462	221.0
[M+NH4]+	590.06572	222.6
[M+K]+	610.99506	212.0
[M+H-H2O]+	555.02916	211.0
[M+HCOO]-	617.03010	209.3
[M+CH3COO]-	631.04575	246.7
[M+Na-2H]-	593.00657	209.0
[M]+	572.03135	227.8
[M]-	572.03245	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.03918

216.1

[M+Na]+

595.02112

220.8

[M-H]-

571.02462

221.0

[M+NH4]+

590.06572

222.6

[M+K]+

610.99506

212.0

[M+H-H2O]+

555.02916

211.0

[M+HCOO]-

617.03010

209.3

[M+CH3COO]-

631.04575

246.7

[M+Na-2H]-

593.00657

209.0

[M]+

572.03135

227.8

[M]-

572.03245

227.8

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

Chembl106707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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