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]+ 302.10231 167.3
[M+Na]+ 324.08425 172.1
[M-H]- 300.08775 172.6
[M+NH4]+ 319.12885 180.2
[M+K]+ 340.05819 165.6
[M+H-H2O]+ 284.09229 163.9
[M+HCOO]- 346.09323 189.3
[M+CH3COO]- 360.10888 195.2
[M+Na-2H]- 322.06970 171.2
[M]+ 301.09448 166.9
[M]- 301.09558 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.