CID 6093055

Nsc636435

Structural Information

Molecular Formula
C18H15NO5
SMILES
CCOC(=O)/C(=C\C1=CC=C(C=C1)[N+](=O)[O-])/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H15NO5/c1-2-24-18(21)16(17(20)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)19(22)23/h3-12H,2H2,1H3/b16-12-
InChIKey
UUMNFCINEMNNGB-VBKFSLOCSA-N
Compound name
ethyl (Z)-2-benzoyl-3-(4-nitrophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.09503 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10231 175.1
[M+Na]+ 348.08425 179.0
[M-H]- 324.08775 181.2
[M+NH4]+ 343.12885 187.2
[M+K]+ 364.05819 172.1
[M+H-H2O]+ 308.09229 171.2
[M+HCOO]- 370.09323 197.3
[M+CH3COO]- 384.10888 200.9
[M+Na-2H]- 346.06970 177.8
[M]+ 325.09448 174.7
[M]- 325.09558 174.7
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.