CID 3054656

Sgd 235-74

Structural Information

Molecular Formula
C22H25ClO5
SMILES
CC(C(=O)OCOC(=O)C(C)(C)C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C22H25ClO5/c1-15(20(24)26-14-27-21(25)22(2,3)4)28-19-11-7-17(8-12-19)13-16-5-9-18(23)10-6-16/h5-12,15H,13-14H2,1-4H3
InChIKey
WMBAYYKQOITSQL-UHFFFAOYSA-N
Compound name
2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoyloxymethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

404.13904 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14632 194.0
[M+Na]+ 427.12826 199.7
[M-H]- 403.13176 200.3
[M+NH4]+ 422.17286 205.6
[M+K]+ 443.10220 196.4
[M+H-H2O]+ 387.13630 186.6
[M+HCOO]- 449.13724 208.2
[M+CH3COO]- 463.15289 221.2
[M+Na-2H]- 425.11371 193.8
[M]+ 404.13849 202.4
[M]- 404.13959 202.4
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