CID 3054638

Sgd 35-78

Structural Information

Molecular Formula
C21H25ClO3
SMILES
CCCCC(C(=O)OCC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H25ClO3/c1-3-5-6-20(21(23)24-4-2)25-19-13-9-17(10-14-19)15-16-7-11-18(22)12-8-16/h7-14,20H,3-6,15H2,1-2H3
InChIKey
UXIMOIGIDKQGOV-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.14923 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15651 186.7
[M+Na]+ 383.13845 192.5
[M-H]- 359.14195 192.5
[M+NH4]+ 378.18305 200.1
[M+K]+ 399.11239 187.4
[M+H-H2O]+ 343.14649 178.8
[M+HCOO]- 405.14743 203.0
[M+CH3COO]- 419.16308 215.0
[M+Na-2H]- 381.12390 186.7
[M]+ 360.14868 193.6
[M]- 360.14978 193.6
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.