CID 40248

Brn 2896566

Structural Information

Molecular Formula
C21H23ClO5
SMILES
CCCCOC(=O)C1=CC=CC=C1OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H23ClO5/c1-4-5-14-25-19(23)17-8-6-7-9-18(17)26-20(24)21(2,3)27-16-12-10-15(22)11-13-16/h6-13H,4-5,14H2,1-3H3
InChIKey
AMWSXBGXDAYRFW-UHFFFAOYSA-N
Compound name
butyl 2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.1234 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.13068 190.4
[M+Na]+ 413.11262 196.7
[M-H]- 389.11612 196.7
[M+NH4]+ 408.15722 202.5
[M+K]+ 429.08656 193.0
[M+H-H2O]+ 373.12066 182.8
[M+HCOO]- 435.12160 205.8
[M+CH3COO]- 449.13725 218.1
[M+Na-2H]- 411.09807 191.7
[M]+ 390.12285 199.0
[M]- 390.12395 199.0
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

No patent data available for this compound.