CID 3074786

161692-90-6

Structural Information

Molecular Formula
C21H22F2O3
SMILES
CC(C)COC(=O)C(C)CC(=O)C1=CC=C(C=C1)C2=C(C=C(C=C2)F)F
InChI
InChI=1S/C21H22F2O3/c1-13(2)12-26-21(25)14(3)10-20(24)16-6-4-15(5-7-16)18-9-8-17(22)11-19(18)23/h4-9,11,13-14H,10,12H2,1-3H3
InChIKey
UDCFMYVLHPUJNY-UHFFFAOYSA-N
Compound name
2-methylpropyl 4-[4-(2,4-difluorophenyl)phenyl]-2-methyl-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1537 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16098 184.4
[M+Na]+ 383.14292 190.1
[M-H]- 359.14642 188.0
[M+NH4]+ 378.18752 196.7
[M+K]+ 399.11686 186.5
[M+H-H2O]+ 343.15096 174.4
[M+HCOO]- 405.15190 201.2
[M+CH3COO]- 419.16755 219.0
[M+Na-2H]- 381.12837 180.6
[M]+ 360.15315 185.2
[M]- 360.15425 185.2
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.