CID 288128

4330-21-6

Structural Information

Molecular Formula
C21H21ClO5
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

compound 2d structure
1
Annotation Hits

2
References

340
Patents

388.10776 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11504 191.0
[M+Na]+ 411.09698 197.9
[M-H]- 387.10048 201.4
[M+NH4]+ 406.14158 203.6
[M+K]+ 427.07092 194.7
[M+H-H2O]+ 371.10502 183.6
[M+HCOO]- 433.10596 206.2
[M+CH3COO]- 447.12161 217.0
[M+Na-2H]- 409.08243 188.5
[M]+ 388.10721 196.8
[M]- 388.10831 196.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe