CID 676238

720667-79-8

Structural Information

Molecular Formula
C16H14BrNO3
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CCNC3=CC=C(C=C3)Br
InChI
InChI=1S/C16H14BrNO3/c17-12-2-4-13(5-3-12)18-8-7-14(19)11-1-6-15-16(9-11)21-10-20-15/h1-6,9,18H,7-8,10H2
InChIKey
CXDNOLKOYOVSSH-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(4-bromoanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

347.01572 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.02300 176.2
[M+Na]+ 370.00494 185.6
[M-H]- 346.00844 186.9
[M+NH4]+ 365.04954 192.6
[M+K]+ 385.97888 176.4
[M+H-H2O]+ 330.01298 175.0
[M+HCOO]- 392.01392 195.2
[M+CH3COO]- 406.02957 189.3
[M+Na-2H]- 367.99039 182.0
[M]+ 347.01517 196.6
[M]- 347.01627 196.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.