PubChemLite - Brn 1897404 (C27H34Cl2O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(C)COC(=O)C(C)(C)OC1=CC=C(C=C1)Cl)OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl

InChI

InChI=1S/C27H34Cl2O6/c1-17(2)23(33-25(31)27(6,7)35-22-14-10-20(29)11-15-22)18(3)16-32-24(30)26(4,5)34-21-12-8-19(28)9-13-21/h8-15,17-18,23H,16H2,1-7H3

InChIKey

DPEMCTHQSJAILO-UHFFFAOYSA-N

Compound name

[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2,4-dimethylpentyl] 2-(4-chlorophenoxy)-2-methylpropanoate

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]+	525.18048	215.8
[M+Na]+	547.16242	219.4
[M-H]-	523.16592	221.5
[M+NH4]+	542.20702	223.1
[M+K]+	563.13636	216.7
[M+H-H2O]+	507.17046	209.4
[M+HCOO]-	569.17140	220.6
[M+CH3COO]-	583.18705	243.8
[M+Na-2H]-	545.14787	212.8
[M]+	524.17265	227.6
[M]-	524.17375	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.18048

215.8

[M+Na]+

547.16242

219.4

[M-H]-

523.16592

221.5

[M+NH4]+

542.20702

223.1

[M+K]+

563.13636

216.7

[M+H-H2O]+

507.17046

209.4

[M+HCOO]-

569.17140

220.6

[M+CH3COO]-

583.18705

243.8

[M+Na-2H]-

545.14787

212.8

[M]+

524.17265

227.6

[M]-

524.17375

227.6

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

Brn 1897404

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe