PubChemLite - Chembl106048 (C25H28Cl2O4S2)

Structural Information

Molecular Formula

SMILES

CCCCCC=C(C1=CC(=C(C(=C1)Cl)OC)C(=S)OC)C2=CC(=C(C(=C2)Cl)OC)C(=S)OC

InChI

InChI=1S/C25H28Cl2O4S2/c1-6-7-8-9-10-17(15-11-18(24(32)30-4)22(28-2)20(26)13-15)16-12-19(25(33)31-5)23(29-3)21(27)14-16/h10-14H,6-9H2,1-5H3

InChIKey

KWYZMIPZOJJSCY-UHFFFAOYSA-N

Compound name

O-methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbothioylphenyl)hept-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]+	527.08788	213.0
[M+Na]+	549.06982	219.5
[M-H]-	525.07332	218.9
[M+NH4]+	544.11442	221.9
[M+K]+	565.04376	211.4
[M+H-H2O]+	509.07786	207.3
[M+HCOO]-	571.07880	212.3
[M+CH3COO]-	585.09445	242.0
[M+Na-2H]-	547.05527	205.2
[M]+	526.08005	225.9
[M]-	526.08115	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.08788

213.0

[M+Na]+

549.06982

219.5

[M-H]-

525.07332

218.9

[M+NH4]+

544.11442

221.9

[M+K]+

565.04376

211.4

[M+H-H2O]+

509.07786

207.3

[M+HCOO]-

571.07880

212.3

[M+CH3COO]-

585.09445

242.0

[M+Na-2H]-

547.05527

205.2

[M]+

526.08005

225.9

[M]-

526.08115

225.9

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

Chembl106048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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