CID 3047348

Ml 1164

Structural Information

Molecular Formula
C21H21ClO7
SMILES
CC(=O)OC1=CC=CC=C1C(=O)OCCOC(=O)C(C)(C)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H21ClO7/c1-14(23)28-18-7-5-4-6-17(18)19(24)26-12-13-27-20(25)21(2,3)29-16-10-8-15(22)9-11-16/h4-11H,12-13H2,1-3H3
InChIKey
DPSAIOUKFXLRSO-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

420.0976 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.10488 192.7
[M+Na]+ 443.08682 198.7
[M-H]- 419.09032 199.4
[M+NH4]+ 438.13142 203.4
[M+K]+ 459.06076 196.7
[M+H-H2O]+ 403.09486 185.2
[M+HCOO]- 465.09580 207.9
[M+CH3COO]- 479.11145 221.8
[M+Na-2H]- 441.07227 193.7
[M]+ 420.09705 203.0
[M]- 420.09815 203.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe