CID 44571673

Chembl482316

Structural Information

Molecular Formula
C17H15NO6
SMILES
C1=CC=C(C=C1)CCOC(=O)/C=C/C2=C(C(=C(C=C2)O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H15NO6/c19-14-8-6-13(16(17(14)21)18(22)23)7-9-15(20)24-11-10-12-4-2-1-3-5-12/h1-9,19,21H,10-11H2/b9-7+
InChIKey
HTWWDOZFJDDOEC-VQHVLOKHSA-N
Compound name
2-phenylethyl (E)-3-(3,4-dihydroxy-2-nitrophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

329.08994 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09722 174.0
[M+Na]+ 352.07916 179.2
[M-H]- 328.08266 178.1
[M+NH4]+ 347.12376 185.3
[M+K]+ 368.05310 171.1
[M+H-H2O]+ 312.08720 170.5
[M+HCOO]- 374.08814 195.4
[M+CH3COO]- 388.10379 196.7
[M+Na-2H]- 350.06461 177.7
[M]+ 329.08939 173.7
[M]- 329.09049 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.