CID 721782

Methyl 3-methyl-2-[(4-nitrophenyl)methoxy]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]+ 302.10231 167.7
[M+Na]+ 324.08425 174.2
[M-H]- 300.08775 174.8
[M+NH4]+ 319.12885 181.8
[M+K]+ 340.05819 168.0
[M+H-H2O]+ 284.09229 164.1
[M+HCOO]- 346.09323 192.2
[M+CH3COO]- 360.10888 198.3
[M+Na-2H]- 322.06970 172.6
[M]+ 301.09448 170.2
[M]- 301.09558 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.