CID 45242

2-diethylaminoethyl 4-fluoro-3-iodobenzoate hydrochloride

Structural Information

Molecular Formula
C13H17FINO2
SMILES
CCN(CC)CCOC(=O)C1=CC(=C(C=C1)F)I
InChI
InChI=1S/C13H17FINO2/c1-3-16(4-2)7-8-18-13(17)10-5-6-11(14)12(15)9-10/h5-6,9H,3-4,7-8H2,1-2H3
InChIKey
CSELGOLDECMNRN-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-fluoro-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.0288 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.03608 170.4
[M+Na]+ 388.01802 169.9
[M-H]- 364.02152 166.8
[M+NH4]+ 383.06262 183.0
[M+K]+ 403.99196 174.3
[M+H-H2O]+ 348.02606 158.8
[M+HCOO]- 410.02700 188.2
[M+CH3COO]- 424.04265 210.1
[M+Na-2H]- 386.00347 159.9
[M]+ 365.02825 170.6
[M]- 365.02935 170.6
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.