CID 208796

Cb 845

Structural Information

Molecular Formula
C17H23ClO3
SMILES
CCCCOC(=O)CCC(=O)C1=CC(=C(C=C1)C(C)C)Cl
InChI
InChI=1S/C17H23ClO3/c1-4-5-10-21-17(20)9-8-16(19)13-6-7-14(12(2)3)15(18)11-13/h6-7,11-12H,4-5,8-10H2,1-3H3
InChIKey
IOCXZCDJYXWXRC-UHFFFAOYSA-N
Compound name
butyl 4-(3-chloro-4-propan-2-ylphenyl)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.13358 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.14086 171.9
[M+Na]+ 333.12280 178.5
[M-H]- 309.12630 175.1
[M+NH4]+ 328.16740 187.9
[M+K]+ 349.09674 174.5
[M+H-H2O]+ 293.13084 166.3
[M+HCOO]- 355.13178 187.6
[M+CH3COO]- 369.14743 207.6
[M+Na-2H]- 331.10825 170.6
[M]+ 310.13303 178.7
[M]- 310.13413 178.7
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