CID 49062

67049-47-2

Structural Information

Molecular Formula
C15H21FINO2
SMILES
CCC(C)(N(CC)CC)OC(=O)C1=CC(=C(C=C1)F)I
InChI
InChI=1S/C15H21FINO2/c1-5-15(4,18(6-2)7-3)20-14(19)11-8-9-12(16)13(17)10-11/h8-10H,5-7H2,1-4H3
InChIKey
MINIPAPMUJCSHT-UHFFFAOYSA-N
Compound name
2-(diethylamino)butan-2-yl 4-fluoro-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.0601 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.06738 179.8
[M+Na]+ 416.04932 178.9
[M-H]- 392.05282 176.1
[M+NH4]+ 411.09392 191.4
[M+K]+ 432.02326 183.3
[M+H-H2O]+ 376.05736 168.5
[M+HCOO]- 438.05830 195.4
[M+CH3COO]- 452.07395 216.1
[M+Na-2H]- 414.03477 169.0
[M]+ 393.05955 180.1
[M]- 393.06065 180.1
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.