CID 5160690

477334-36-4

Structural Information

Molecular Formula
C17H16FNO3
SMILES
C1COC2=C(O1)C=CC(=C2)NCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H16FNO3/c18-13-3-1-12(2-4-13)15(20)7-8-19-14-5-6-16-17(11-14)22-10-9-21-16/h1-6,11,19H,7-10H2
InChIKey
NYRBSVWSMHMJMM-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(4-fluorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.11142 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.118696 168.7
[M+Na]+ 324.100638 174.5
[M-H]- 300.104144 175.6
[M+NH4]+ 319.145243 181.3
[M+K]+ 340.074578 172.7
[M+H-H2O]+ 284.108680 159.3
[M+HCOO]- 346.109621 186.8
[M+CH3COO]- 360.125271 205.9
[M+Na-2H]- 322.086086 174.8
[M]+ 301.11087142 167.9
[M]- 301.11196858 167.9
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.