PubChemLite - Chembl130984 (C24H26Cl2O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCCCSC)C2=CC(=C(C(=C2)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C24H26Cl2O6S/c1-29-21-17(23(27)31-3)10-14(12-19(21)25)16(8-6-7-9-33-5)15-11-18(24(28)32-4)22(30-2)20(26)13-15/h8,10-13H,6-7,9H2,1-5H3

InChIKey

NFDITGDISLEISZ-UHFFFAOYSA-N

Compound name

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-5-methylsulfanylpent-1-enyl]-2-methoxybenzoate

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]+	513.08998	211.2
[M+Na]+	535.07192	218.6
[M-H]-	511.07542	217.8
[M+NH4]+	530.11652	220.3
[M+K]+	551.04586	213.3
[M+H-H2O]+	495.07996	205.0
[M+HCOO]-	557.08090	216.7
[M+CH3COO]-	571.09655	239.9
[M+Na-2H]-	533.05737	204.8
[M]+	512.08215	226.3
[M]-	512.08325	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.08998

211.2

[M+Na]+

535.07192

218.6

[M-H]-

511.07542

217.8

[M+NH4]+

530.11652

220.3

[M+K]+

551.04586

213.3

[M+H-H2O]+

495.07996

205.0

[M+HCOO]-

557.08090

216.7

[M+CH3COO]-

571.09655

239.9

[M+Na-2H]-

533.05737

204.8

[M]+

512.08215

226.3

[M]-

512.08325

226.3

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

Chembl130984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe