CID 3020551

85222-96-4

Structural Information

Molecular Formula
C18H25ClO2
SMILES
CC(C(=O)Cl)OC1=C(C=C(C=C1)C(C)(C)C)C2CCCC2
InChI
InChI=1S/C18H25ClO2/c1-12(17(19)20)21-16-10-9-14(18(2,3)4)11-15(16)13-7-5-6-8-13/h9-13H,5-8H2,1-4H3
InChIKey
OIYHIUVLOGVVMI-UHFFFAOYSA-N
Compound name
2-(4-tert-butyl-2-cyclopentylphenoxy)propanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1543 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.161576 175.2
[M+Na]+ 331.143518 180.8
[M-H]- 307.147024 181.3
[M+NH4]+ 326.188123 192.8
[M+K]+ 347.117458 176.5
[M+H-H2O]+ 291.151560 169.6
[M+HCOO]- 353.152501 188.6
[M+CH3COO]- 367.168151 205.2
[M+Na-2H]- 329.128966 173.3
[M]+ 308.15375142 177.0
[M]- 308.15484858 177.0
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.