PubChemLite - 107788-11-4 (C25H32O6S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC(=CC(=C1O)CSC2=CC=C(C=C2)C(C)(C)C)/C=C(/C(=O)OCC)\S(=O)(=O)C

InChI

InChI=1S/C25H32O6S2/c1-7-30-21-14-17(15-22(33(6,28)29)24(27)31-8-2)13-18(23(21)26)16-32-20-11-9-19(10-12-20)25(3,4)5/h9-15,26H,7-8,16H2,1-6H3/b22-15-

InChIKey

FFOSFMMLSUIQQY-JCMHNJIXSA-N

Compound name

ethyl (Z)-3-[3-[(4-tert-butylphenyl)sulfanylmethyl]-5-ethoxy-4-hydroxyphenyl]-2-methylsulfonylprop-2-enoate

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]+	493.17131	215.6
[M+Na]+	515.15325	219.5
[M-H]-	491.15675	219.3
[M+NH4]+	510.19785	222.6
[M+K]+	531.12719	213.9
[M+H-H2O]+	475.16129	207.4
[M+HCOO]-	537.16223	220.9
[M+CH3COO]-	551.17788	234.2
[M+Na-2H]-	513.13870	212.9
[M]+	492.16348	224.0
[M]-	492.16458	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.17131

215.6

[M+Na]+

515.15325

219.5

[M-H]-

491.15675

219.3

[M+NH4]+

510.19785

222.6

[M+K]+

531.12719

213.9

[M+H-H2O]+

475.16129

207.4

[M+HCOO]-

537.16223

220.9

[M+CH3COO]-

551.17788

234.2

[M+Na-2H]-

513.13870

212.9

[M]+

492.16348

224.0

[M]-

492.16458

224.0

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

107788-11-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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