CID 4088692

882748-81-4

Structural Information

Molecular Formula
C17H16FNO3
SMILES
CC1=C(C=C(C=C1)NCCC(=O)C2=CC3=C(C=C2)OCO3)F
InChI
InChI=1S/C17H16FNO3/c1-11-2-4-13(9-14(11)18)19-7-6-15(20)12-3-5-16-17(8-12)22-10-21-16/h2-5,8-9,19H,6-7,10H2,1H3
InChIKey
YPKARXIIWIPSGY-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methylanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.11142 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.118696 169.1
[M+Na]+ 324.100638 176.7
[M-H]- 300.104144 176.8
[M+NH4]+ 319.145243 184.0
[M+K]+ 340.074578 174.7
[M+H-H2O]+ 284.108680 161.1
[M+HCOO]- 346.109621 189.4
[M+CH3COO]- 360.125271 206.4
[M+Na-2H]- 322.086086 172.9
[M]+ 301.11087142 171.0
[M]- 301.11196858 171.0
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.