CID 9970

455-80-1

Structural Information

Molecular Formula
C18H27FINO2
SMILES
CCCCN(CCCC)CCCOC(=O)C1=CC(=C(C=C1)F)I
InChI
InChI=1S/C18H27FINO2/c1-3-5-10-21(11-6-4-2)12-7-13-23-18(22)15-8-9-16(19)17(20)14-15/h8-9,14H,3-7,10-13H2,1-2H3
InChIKey
LYDXZXGSEZXUDB-UHFFFAOYSA-N
Compound name
3-(dibutylamino)propyl 4-fluoro-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.10706 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.11434 195.0
[M+Na]+ 458.09628 192.4
[M-H]- 434.09978 190.4
[M+NH4]+ 453.14088 204.8
[M+K]+ 474.07022 195.6
[M+H-H2O]+ 418.10432 182.4
[M+HCOO]- 480.10526 211.0
[M+CH3COO]- 494.12091 224.1
[M+Na-2H]- 456.08173 181.7
[M]+ 435.10651 196.8
[M]- 435.10761 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.