CID 23391211

3ofbzofcp

Structural Information

Molecular Formula
C17H13F2NO3
SMILES
CCCOC1=CC(=C(C=C1)C(=O)OC2=CC(=C(C=C2)C#N)F)F
InChI
InChI=1S/C17H13F2NO3/c1-2-7-22-12-5-6-14(16(19)8-12)17(21)23-13-4-3-11(10-20)15(18)9-13/h3-6,8-9H,2,7H2,1H3
InChIKey
LLDBAUKCNDOXIX-UHFFFAOYSA-N
Compound name
(4-cyano-3-fluorophenyl) 2-fluoro-4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

317.08636 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09364 168.8
[M+Na]+ 340.07558 179.7
[M-H]- 316.07908 172.1
[M+NH4]+ 335.12018 181.8
[M+K]+ 356.04952 174.4
[M+H-H2O]+ 300.08362 153.1
[M+HCOO]- 362.08456 186.4
[M+CH3COO]- 376.10021 217.2
[M+Na-2H]- 338.06103 169.7
[M]+ 317.08581 165.5
[M]- 317.08691 165.5
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

patents stripe