CID 11415382

453537-58-1

Structural Information

Molecular Formula
C16H15NO5
SMILES
CCOC(=O)C1=CC(=C(C=C1)C(C2=CC=CC=C2)O)[N+](=O)[O-]
InChI
InChI=1S/C16H15NO5/c1-2-22-16(19)12-8-9-13(14(10-12)17(20)21)15(18)11-6-4-3-5-7-11/h3-10,15,18H,2H2,1H3
InChIKey
JIOSDTQFIXMHSE-UHFFFAOYSA-N
Compound name
ethyl 4-[hydroxy(phenyl)methyl]-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.09503 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.102306 167.3
[M+Na]+ 324.084248 172.1
[M-H]- 300.087754 172.6
[M+NH4]+ 319.128853 180.2
[M+K]+ 340.058188 165.6
[M+H-H2O]+ 284.092290 163.9
[M+HCOO]- 346.093231 189.3
[M+CH3COO]- 360.108881 195.2
[M+Na-2H]- 322.069696 171.2
[M]+ 301.09448142 166.9
[M]- 301.09557858 166.9
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.