CID 208680

32808-64-3

Structural Information

Molecular Formula
C18H27ClO2
SMILES
CCCCOC(=O)CCCC1=CC(=C(C=C1)C(C)(C)C)Cl
InChI
InChI=1S/C18H27ClO2/c1-5-6-12-21-17(20)9-7-8-14-10-11-15(16(19)13-14)18(2,3)4/h10-11,13H,5-9,12H2,1-4H3
InChIKey
MEPWEGVTIOJJNZ-UHFFFAOYSA-N
Compound name
butyl 4-(4-tert-butyl-3-chlorophenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.16995 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17723 176.0
[M+Na]+ 333.15917 188.2
[M+NH4]+ 328.20377 183.3
[M+K]+ 349.13311 180.5
[M-H]- 309.16267 177.1
[M+Na-2H]- 331.14462 180.6
[M]+ 310.16940 178.5
[M]- 310.17050 178.5
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