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]+ 361.156506 186.7
[M+Na]+ 383.138448 192.5
[M-H]- 359.141954 192.5
[M+NH4]+ 378.183053 200.1
[M+K]+ 399.112388 187.4
[M+H-H2O]+ 343.146490 178.8
[M+HCOO]- 405.147431 203.0
[M+CH3COO]- 419.163081 215.0
[M+Na-2H]- 381.123896 186.7
[M]+ 360.14868142 193.6
[M]- 360.14977858 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.