CID 6173432

331461-87-1

Structural Information

Molecular Formula
C18H16BrNO3
SMILES
CCOC1=CC=C(C=C1)C(=O)/C=C/C(=O)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C18H16BrNO3/c1-2-23-16-9-3-13(4-10-16)17(21)11-12-18(22)20-15-7-5-14(19)6-8-15/h3-12H,2H2,1H3,(H,20,22)/b12-11+
InChIKey
FJSBCUAMAKWQSK-VAWYXSNFSA-N
Compound name
(E)-N-(4-bromophenyl)-4-(4-ethoxyphenyl)-4-oxobut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.03137 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.038646 178.7
[M+Na]+ 396.020588 187.1
[M-H]- 372.024094 187.1
[M+NH4]+ 391.065193 193.8
[M+K]+ 411.994528 174.8
[M+H-H2O]+ 356.028630 176.1
[M+HCOO]- 418.029571 199.1
[M+CH3COO]- 432.045221 213.6
[M+Na-2H]- 394.006036 181.9
[M]+ 373.03082142 198.3
[M]- 373.03191858 198.3
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.