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]+ 374.03865 178.7
[M+Na]+ 396.02059 187.1
[M-H]- 372.02409 187.1
[M+NH4]+ 391.06519 193.8
[M+K]+ 411.99453 174.8
[M+H-H2O]+ 356.02863 176.1
[M+HCOO]- 418.02957 199.1
[M+CH3COO]- 432.04522 213.6
[M+Na-2H]- 394.00604 181.9
[M]+ 373.03082 198.2
[M]- 373.03192 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.