CID 5849295

Nsc636428

Structural Information

Molecular Formula
C18H15BrO3
SMILES
CCOC(=O)/C(=C\C1=CC=C(C=C1)Br)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H15BrO3/c1-2-22-18(21)16(12-13-8-10-15(19)11-9-13)17(20)14-6-4-3-5-7-14/h3-12H,2H2,1H3/b16-12-
InChIKey
FHSNNNLJURRKLP-VBKFSLOCSA-N
Compound name
ethyl (Z)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.02045 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.02773 175.7
[M+Na]+ 381.00967 184.1
[M-H]- 357.01317 184.2
[M+NH4]+ 376.05427 191.6
[M+K]+ 396.98361 172.6
[M+H-H2O]+ 341.01771 174.1
[M+HCOO]- 403.01865 194.4
[M+CH3COO]- 417.03430 208.6
[M+Na-2H]- 378.99512 178.2
[M]+ 358.01990 195.2
[M]- 358.02100 195.2
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.