CID 9491

329-67-9

Structural Information

Molecular Formula
C15H19FINO2
SMILES
C1CCN(CC1)CCCOC(=O)C2=CC(=C(C=C2)F)I
InChI
InChI=1S/C15H19FINO2/c16-13-6-5-12(11-14(13)17)15(19)20-10-4-9-18-7-2-1-3-8-18/h5-6,11H,1-4,7-10H2
InChIKey
MQFXMFVJAILUHN-UHFFFAOYSA-N
Compound name
3-piperidin-1-ylpropyl 4-fluoro-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.04446 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.05174 172.2
[M+Na]+ 414.03368 169.8
[M-H]- 390.03718 167.7
[M+NH4]+ 409.07828 181.5
[M+K]+ 430.00762 172.3
[M+H-H2O]+ 374.04172 159.1
[M+HCOO]- 436.04266 184.0
[M+CH3COO]- 450.05831 207.2
[M+Na-2H]- 412.01913 161.4
[M]+ 391.04391 166.5
[M]- 391.04501 166.5
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

No patent data available for this compound.