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 175.8
[M+Na]+ 333.15917 182.7
[M-H]- 309.16267 178.9
[M+NH4]+ 328.20377 192.3
[M+K]+ 349.13311 178.0
[M+H-H2O]+ 293.16721 170.3
[M+HCOO]- 355.16815 191.0
[M+CH3COO]- 369.18380 207.4
[M+Na-2H]- 331.14462 176.9
[M]+ 310.16940 182.8
[M]- 310.17050 182.8
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