PubChemLite - Acetylferulic acid 3',4'-dichloro-3-yl ester (C27H18Cl2O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC(=C(C=C4)Cl)Cl)OC

InChI

InChI=1S/C27H18Cl2O7/c1-15(30)34-22-11-7-16(13-23(22)33-2)8-12-24(31)36-27-25(32)18-5-3-4-6-21(18)35-26(27)17-9-10-19(28)20(29)14-17/h3-14H,1-2H3/b12-8+

InChIKey

DMARTPDRCLZVNI-XYOKQWHBSA-N

Compound name

[2-(3,4-dichlorophenyl)-4-oxochromen-3-yl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-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]+	525.05025	218.3
[M+Na]+	547.03219	228.7
[M-H]-	523.03569	229.7
[M+NH4]+	542.07679	225.3
[M+K]+	563.00613	224.6
[M+H-H2O]+	507.04023	208.9
[M+HCOO]-	569.04117	228.6
[M+CH3COO]-	583.05682	242.1
[M+Na-2H]-	545.01764	217.7
[M]+	524.04242	231.0
[M]-	524.04352	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.05025

218.3

[M+Na]+

547.03219

228.7

[M-H]-

523.03569

229.7

[M+NH4]+

542.07679

225.3

[M+K]+

563.00613

224.6

[M+H-H2O]+

507.04023

208.9

[M+HCOO]-

569.04117

228.6

[M+CH3COO]-

583.05682

242.1

[M+Na-2H]-

545.01764

217.7

[M]+

524.04242

231.0

[M]-

524.04352

231.0

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

Acetylferulic acid 3',4'-dichloro-3-yl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe