CID 46932910

Pd174696

Structural Information

Molecular Formula
C17H16BrNO3
SMILES
C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)Br
InChI
InChI=1S/C17H16BrNO3/c18-14-5-1-12(2-6-14)9-10-19-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,20-21H,9-10H2,(H,19,22)/b8-4+
InChIKey
QIQBGDXOXRDDBP-XBXARRHUSA-N
Compound name
(E)-N-[2-(4-bromophenyl)ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

361.03137 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.038646 175.9
[M+Na]+ 384.020588 184.7
[M-H]- 360.024094 182.1
[M+NH4]+ 379.065193 190.6
[M+K]+ 399.994528 171.0
[M+H-H2O]+ 344.028630 173.8
[M+HCOO]- 406.029571 194.5
[M+CH3COO]- 420.045221 207.5
[M+Na-2H]- 382.006036 179.1
[M]+ 361.03082142 193.2
[M]- 361.03191858 193.2
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.