CID 44571515

Chembl480395

Structural Information

Molecular Formula
C18H17NO6
SMILES
COC1=CC(=CC(=C1O)[N+](=O)[O-])/C=C/C(=O)OCCC2=CC=CC=C2
InChI
InChI=1S/C18H17NO6/c1-24-16-12-14(11-15(18(16)21)19(22)23)7-8-17(20)25-10-9-13-5-3-2-4-6-13/h2-8,11-12,21H,9-10H2,1H3/b8-7+
InChIKey
JGOASRYRODSPST-BQYQJAHWSA-N
Compound name
2-phenylethyl (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1056 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11288 179.1
[M+Na]+ 366.09482 184.3
[M-H]- 342.09832 184.3
[M+NH4]+ 361.13942 190.5
[M+K]+ 382.06876 176.9
[M+H-H2O]+ 326.10286 175.1
[M+HCOO]- 388.10380 201.6
[M+CH3COO]- 402.11945 202.2
[M+Na-2H]- 364.08027 182.6
[M]+ 343.10505 180.9
[M]- 343.10615 180.9
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.