CID 54217

78573-55-4

Structural Information

Molecular Formula
C16H21ClO3
SMILES
CCOC(=O)C1(CO1)CCCCCC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H21ClO3/c1-2-19-15(18)16(12-20-16)11-5-3-4-6-13-7-9-14(17)10-8-13/h7-10H,2-6,11-12H2,1H3
InChIKey
DNORZUSMZSZZKU-UHFFFAOYSA-N
Compound name
ethyl 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

47
References

911
Patents

296.11792 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12520 165.4
[M+Na]+ 319.10714 173.9
[M-H]- 295.11064 173.0
[M+NH4]+ 314.15174 177.6
[M+K]+ 335.08108 171.3
[M+H-H2O]+ 279.11518 159.4
[M+HCOO]- 341.11612 182.3
[M+CH3COO]- 355.13177 203.0
[M+Na-2H]- 317.09259 170.2
[M]+ 296.11737 175.0
[M]- 296.11847 175.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe