CID 20677027

5bzodfp

Structural Information

Molecular Formula
C18H18F2O2
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)F)F
InChI
InChI=1S/C18H18F2O2/c1-2-3-4-5-13-6-8-14(9-7-13)18(21)22-15-10-11-16(19)17(20)12-15/h6-12H,2-5H2,1H3
InChIKey
HNAXPXULWWYNRF-UHFFFAOYSA-N
Compound name
(3,4-difluorophenyl) 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

304.12747 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13475 169.6
[M+Na]+ 327.11669 177.4
[M-H]- 303.12019 173.6
[M+NH4]+ 322.16129 184.7
[M+K]+ 343.09063 172.7
[M+H-H2O]+ 287.12473 159.9
[M+HCOO]- 349.12567 190.1
[M+CH3COO]- 363.14132 206.2
[M+Na-2H]- 325.10214 170.8
[M]+ 304.12692 170.5
[M]- 304.12802 170.5
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