PubChemLite - 4330-21-6 (C21H21ClO5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OCC2C(CC(O2)Cl)OC(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C21H21ClO5/c1-13-3-7-15(8-4-13)20(23)25-12-18-17(11-19(22)26-18)27-21(24)16-9-5-14(2)6-10-16/h3-10,17-19H,11-12H2,1-2H3

InChIKey

FJHSYOMVMMNQJQ-UHFFFAOYSA-N

Compound name

[5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

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]+	389.11504	188.8
[M+Na]+	411.09698	202.1
[M+NH4]+	406.14158	195.6
[M+K]+	427.07092	197.4
[M-H]-	387.10048	194.4
[M+Na-2H]-	409.08243	194.8
[M]+	388.10721	192.5
[M]-	388.10831	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.11504

188.8

[M+Na]+

411.09698

202.1

[M+NH4]+

406.14158

195.6

[M+K]+

427.07092

197.4

[M-H]-

387.10048

194.4

[M+Na-2H]-

409.08243

194.8

[M]+

388.10721

192.5

[M]-

388.10831

192.5

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

4330-21-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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