CID 21351047

Tfmebzo5p

Structural Information

Molecular Formula
C19H19F3O2
SMILES
CCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C19H19F3O2/c1-2-3-4-5-14-6-12-17(13-7-14)24-18(23)15-8-10-16(11-9-15)19(20,21)22/h6-13H,2-5H2,1H3
InChIKey
POSILHLYNQOLNI-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

336.13373 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14101 178.0
[M+Na]+ 359.12295 185.0
[M-H]- 335.12645 180.4
[M+NH4]+ 354.16755 191.6
[M+K]+ 375.09689 180.0
[M+H-H2O]+ 319.13099 167.4
[M+HCOO]- 381.13193 195.4
[M+CH3COO]- 395.14758 210.5
[M+Na-2H]- 357.10840 179.5
[M]+ 336.13318 177.1
[M]- 336.13428 177.1
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