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]+ 362.038646 178.7
[M+Na]+ 384.020588 186.5
[M-H]- 360.024094 188.7
[M+NH4]+ 379.065193 192.5
[M+K]+ 399.994528 177.3
[M+H-H2O]+ 344.028630 176.3
[M+HCOO]- 406.029571 195.2
[M+CH3COO]- 420.045221 190.6
[M+Na-2H]- 382.006036 185.5
[M]+ 361.03082142 197.2
[M]- 361.03191858 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.