CID 5151544

1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-propanone

Structural Information

Molecular Formula
C17H16BrNO3
SMILES
C1COC2=C(O1)C=CC(=C2)NCCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H16BrNO3/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
CKZVMIXOFYKUCO-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.03137 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.03865 178.7
[M+Na]+ 384.02059 186.5
[M-H]- 360.02409 188.7
[M+NH4]+ 379.06519 192.5
[M+K]+ 399.99453 177.3
[M+H-H2O]+ 344.02863 176.3
[M+HCOO]- 406.02957 195.2
[M+CH3COO]- 420.04522 190.6
[M+Na-2H]- 382.00604 185.5
[M]+ 361.03082 197.2
[M]- 361.03192 197.2
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.