CID 3054625

Brn 3006952

Structural Information

Molecular Formula
C21H25ClO4
SMILES
CCCC(C)(C(=O)OCC)OC1=CC=C(C=C1)OCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H25ClO4/c1-4-14-21(3,20(23)24-5-2)26-19-12-10-18(11-13-19)25-15-16-6-8-17(22)9-7-16/h6-13H,4-5,14-15H2,1-3H3
InChIKey
YSLRRCDHUWJPJB-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4-chlorophenyl)methoxy]phenoxy]-2-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.14413 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.15141 189.7
[M+Na]+ 399.13335 196.0
[M-H]- 375.13685 195.8
[M+NH4]+ 394.17795 202.6
[M+K]+ 415.10729 191.6
[M+H-H2O]+ 359.14139 181.9
[M+HCOO]- 421.14233 205.6
[M+CH3COO]- 435.15798 216.6
[M+Na-2H]- 397.11880 191.9
[M]+ 376.14358 198.1
[M]- 376.14468 198.1
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.