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]+ 330.097216 173.3
[M+Na]+ 352.079158 178.6
[M-H]- 328.082664 178.8
[M+NH4]+ 347.123763 185.2
[M+K]+ 368.053098 172.0
[M+H-H2O]+ 312.087200 169.7
[M+HCOO]- 374.088141 195.3
[M+CH3COO]- 388.103791 200.6
[M+Na-2H]- 350.064606 176.3
[M]+ 329.08939142 174.3
[M]- 329.09048858 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.