CID 117842598

5bzotfp

Structural Information

Molecular Formula
C18H17F3O2
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C(=C2)F)F)F
InChI
InChI=1S/C18H17F3O2/c1-2-3-4-5-12-6-8-13(9-7-12)18(22)23-14-10-15(19)17(21)16(20)11-14/h6-11H,2-5H2,1H3
InChIKey
CVMHGXARXJMWHT-UHFFFAOYSA-N
Compound name
(3,4,5-trifluorophenyl) 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

322.11807 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12535 172.3
[M+Na]+ 345.10729 181.1
[M-H]- 321.11079 175.3
[M+NH4]+ 340.15189 186.9
[M+K]+ 361.08123 176.0
[M+H-H2O]+ 305.11533 161.8
[M+HCOO]- 367.11627 191.7
[M+CH3COO]- 381.13192 210.1
[M+Na-2H]- 343.09274 172.2
[M]+ 322.11752 172.5
[M]- 322.11862 172.5
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