CID 45244

Benzoic acid, 4-fluoro-3-iodo-, 3-(4-morpholino)propyl ester, hydrochloride

Structural Information

Molecular Formula
C14H17FINO3
SMILES
C1COCCN1CCCOC(=O)C2=CC(=C(C=C2)F)I
InChI
InChI=1S/C14H17FINO3/c15-12-3-2-11(10-13(12)16)14(18)20-7-1-4-17-5-8-19-9-6-17/h2-3,10H,1,4-9H2
InChIKey
ABCOWCQTDZGCDN-UHFFFAOYSA-N
Compound name
3-morpholin-4-ylpropyl 4-fluoro-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.0237 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.03098 173.4
[M+Na]+ 416.01292 171.5
[M-H]- 392.01642 169.7
[M+NH4]+ 411.05752 181.3
[M+K]+ 431.98686 175.6
[M+H-H2O]+ 376.02096 160.3
[M+HCOO]- 438.02190 184.8
[M+CH3COO]- 452.03755 206.4
[M+Na-2H]- 413.99837 163.7
[M]+ 393.02315 169.3
[M]- 393.02425 169.3
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.