CID 19680

4-ethoxy-3-fluorobenzoic acid 3-(dibutylamino)propyl ester hydrochloride

Structural Information

Molecular Formula
C20H32FNO3
SMILES
CCCCN(CCCC)CCCOC(=O)C1=CC(=C(C=C1)OCC)F
InChI
InChI=1S/C20H32FNO3/c1-4-7-12-22(13-8-5-2)14-9-15-25-20(23)17-10-11-19(24-6-3)18(21)16-17/h10-11,16H,4-9,12-15H2,1-3H3
InChIKey
IDOPKNQUBGIMAM-UHFFFAOYSA-N
Compound name
3-(dibutylamino)propyl 4-ethoxy-3-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.23663 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.24391 189.9
[M+Na]+ 376.22585 193.6
[M-H]- 352.22935 192.1
[M+NH4]+ 371.27045 203.4
[M+K]+ 392.19979 191.4
[M+H-H2O]+ 336.23389 180.5
[M+HCOO]- 398.23483 211.0
[M+CH3COO]- 412.25048 222.9
[M+Na-2H]- 374.21130 188.4
[M]+ 353.23608 196.8
[M]- 353.23718 196.8
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.