CID 54608335

93316-94-0

Structural Information

Molecular Formula
C17H15NO6
SMILES
COC1=C(C=C(C=C1)/C(=C\C2=CC=CC=C2[N+](=O)[O-])/C(=O)O)OC
InChI
InChI=1S/C17H15NO6/c1-23-15-8-7-11(10-16(15)24-2)13(17(19)20)9-12-5-3-4-6-14(12)18(21)22/h3-10H,1-2H3,(H,19,20)/b13-9+
InChIKey
OCPAQMFAADQHIT-UKTHLTGXSA-N
Compound name
(E)-2-(3,4-dimethoxyphenyl)-3-(2-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.08994 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09722 173.3
[M+Na]+ 352.07916 178.6
[M-H]- 328.08266 178.8
[M+NH4]+ 347.12376 185.2
[M+K]+ 368.05310 172.0
[M+H-H2O]+ 312.08720 169.7
[M+HCOO]- 374.08814 195.3
[M+CH3COO]- 388.10379 200.6
[M+Na-2H]- 350.06461 176.3
[M]+ 329.08939 174.3
[M]- 329.09049 174.3
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.