CID 3054642

Sgd 75-75

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.14923 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.156506 186.8
[M+Na]+ 383.138448 193.4
[M-H]- 359.141954 192.9
[M+NH4]+ 378.183053 200.5
[M+K]+ 399.112388 188.2
[M+H-H2O]+ 343.146490 179.3
[M+HCOO]- 405.147431 202.5
[M+CH3COO]- 419.163081 214.6
[M+Na-2H]- 381.123896 188.8
[M]+ 360.14868142 193.8
[M]- 360.14977858 193.8
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.