CID 95370

953-26-4

Structural Information

Molecular Formula
C11H11NO4
SMILES
CCOC(=O)C=CC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8H,2H2,1H3
InChIKey
PFBQVGXIMLXCQB-UHFFFAOYSA-N
Compound name
ethyl 3-(4-nitrophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

363
Patents

221.0688 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.076076 147.4
[M+Na]+ 244.058018 154.1
[M-H]- 220.061524 151.1
[M+NH4]+ 239.102623 165.0
[M+K]+ 260.031958 148.3
[M+H-H2O]+ 204.066060 145.8
[M+HCOO]- 266.067001 172.4
[M+CH3COO]- 280.082651 181.3
[M+Na-2H]- 242.043466 153.5
[M]+ 221.06825142 148.0
[M]- 221.06934858 148.0
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

patents stripe