CID 122492

29842-22-6

Structural Information

Molecular Formula
C18H15NO6
SMILES
C1=CC=C(C=C1)CC(C(=O)O)OC(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H15NO6/c20-17(11-8-13-6-9-15(10-7-13)19(23)24)25-16(18(21)22)12-14-4-2-1-3-5-14/h1-11,16H,12H2,(H,21,22)
InChIKey
ZCACQPQQMFRMSQ-UHFFFAOYSA-N
Compound name
2-[3-(4-nitrophenyl)prop-2-enoyloxy]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.08994 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09722 177.7
[M+Na]+ 364.07916 180.8
[M-H]- 340.08266 182.3
[M+NH4]+ 359.12376 188.2
[M+K]+ 380.05310 173.8
[M+H-H2O]+ 324.08720 173.7
[M+HCOO]- 386.08814 198.5
[M+CH3COO]- 400.10379 200.4
[M+Na-2H]- 362.06461 180.2
[M]+ 341.08939 176.7
[M]- 341.09049 176.7
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.