CID 208661

32780-44-2

Structural Information

Molecular Formula
C18H25ClO3
SMILES
CCCCOC(=O)CCC(=O)C1=CC(=C(C=C1)C(C)(C)C)Cl
InChI
InChI=1S/C18H25ClO3/c1-5-6-11-22-17(21)10-9-16(20)13-7-8-14(15(19)12-13)18(2,3)4/h7-8,12H,5-6,9-11H2,1-4H3
InChIKey
IYJFACHMIKIXDC-UHFFFAOYSA-N
Compound name
butyl 4-(4-tert-butyl-3-chlorophenyl)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

324.14923 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.15651 176.4
[M+Na]+ 347.13845 183.2
[M-H]- 323.14195 179.7
[M+NH4]+ 342.18305 192.1
[M+K]+ 363.11239 179.0
[M+H-H2O]+ 307.14649 171.0
[M+HCOO]- 369.14743 191.1
[M+CH3COO]- 383.16308 209.4
[M+Na-2H]- 345.12390 176.6
[M]+ 324.14868 183.6
[M]- 324.14978 183.6
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