CID 110127

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

Structural Information

Molecular Formula
C22H31F3O2
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F
InChI
InChI=1S/C22H31F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-15-19(16-14-18)20(26)17-21(27)22(23,24)25/h13-16H,2-12,17H2,1H3
InChIKey
JSNAVGXDCMLIOB-UHFFFAOYSA-N
Compound name
1-(4-dodecylphenyl)-4,4,4-trifluorobutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

384.2276 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.23488 196.5
[M+Na]+ 407.21682 200.0
[M-H]- 383.22032 194.2
[M+NH4]+ 402.26142 208.1
[M+K]+ 423.19076 194.7
[M+H-H2O]+ 367.22486 186.2
[M+HCOO]- 429.22580 210.7
[M+CH3COO]- 443.24145 223.1
[M+Na-2H]- 405.20227 193.4
[M]+ 384.22705 197.6
[M]- 384.22815 197.6
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