CID 15338012

1-(3-chlorophenyl)-4,4,4-trifluoro-1,3-butanedione

Structural Information

Molecular Formula
C10H6ClF3O2
SMILES
C1=CC(=CC(=C1)Cl)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C10H6ClF3O2/c11-7-3-1-2-6(4-7)8(15)5-9(16)10(12,13)14/h1-4H,5H2
InChIKey
GPVNZSVLBPWQEO-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-4,4,4-trifluorobutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

250.00084 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00812 144.0
[M+Na]+ 272.99006 153.4
[M-H]- 248.99356 144.0
[M+NH4]+ 268.03466 162.0
[M+K]+ 288.96400 149.1
[M+H-H2O]+ 232.99810 137.0
[M+HCOO]- 294.99904 157.9
[M+CH3COO]- 309.01469 191.1
[M+Na-2H]- 270.97551 147.3
[M]+ 250.00029 143.0
[M]- 250.00139 143.0
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