CID 721782

Methyl 3-methyl-2-[(4-nitrobenzyl)oxy]benzoate

Structural Information

Molecular Formula
C16H15NO5
SMILES
CC1=C(C(=CC=C1)C(=O)OC)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H15NO5/c1-11-4-3-5-14(16(18)21-2)15(11)22-10-12-6-8-13(9-7-12)17(19)20/h3-9H,10H2,1-2H3
InChIKey
SXLNYSWPRYTHKB-UHFFFAOYSA-N
Compound name
methyl 3-methyl-2-[(4-nitrophenyl)methoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.09503 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.102306 167.7
[M+Na]+ 324.084248 174.2
[M-H]- 300.087754 174.8
[M+NH4]+ 319.128853 181.8
[M+K]+ 340.058188 168.0
[M+H-H2O]+ 284.092290 164.1
[M+HCOO]- 346.093231 192.2
[M+CH3COO]- 360.108881 198.3
[M+Na-2H]- 322.069696 172.6
[M]+ 301.09448142 170.2
[M]- 301.09557858 170.2
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.