CID 3054641

Brn 2008772

Structural Information

Molecular Formula
C21H25ClO3
SMILES
CCCC(C)(C(=O)OCC)OC1=CC=C(C=C1)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C21H25ClO3/c1-4-14-21(3,20(23)24-5-2)25-19-12-8-17(9-13-19)15-16-6-10-18(22)11-7-16/h6-13H,4-5,14-15H2,1-3H3
InChIKey
KTCPMWICTNGDJU-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

360.14923 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.15651 186.8
[M+Na]+ 383.13845 193.4
[M-H]- 359.14195 192.9
[M+NH4]+ 378.18305 200.5
[M+K]+ 399.11239 188.2
[M+H-H2O]+ 343.14649 179.3
[M+HCOO]- 405.14743 202.5
[M+CH3COO]- 419.16308 214.6
[M+Na-2H]- 381.12390 188.8
[M]+ 360.14868 193.8
[M]- 360.14978 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

patents stripe