CID 289857

135328-57-3

Structural Information

Molecular Formula
C15H13NO5
SMILES
COC(=O)C1=CC(=C(C=C1)OCC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO5/c1-20-15(17)12-7-8-14(13(9-12)16(18)19)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKey
MIJSBCQXHMDVBQ-UHFFFAOYSA-N
Compound name
methyl 3-nitro-4-phenylmethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

287.07938 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08666 163.4
[M+Na]+ 310.06860 169.4
[M-H]- 286.07210 170.2
[M+NH4]+ 305.11320 177.7
[M+K]+ 326.04254 163.4
[M+H-H2O]+ 270.07664 159.8
[M+HCOO]- 332.07758 188.2
[M+CH3COO]- 346.09323 194.1
[M+Na-2H]- 308.05405 169.4
[M]+ 287.07883 165.1
[M]- 287.07993 165.1
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

patents stripe