CID 260948

Methyl 3-nitronaphthalene-1-carboxylate

Structural Information

Molecular Formula
C12H9NO4
SMILES
COC(=O)C1=CC(=CC2=CC=CC=C21)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO4/c1-17-12(14)11-7-9(13(15)16)6-8-4-2-3-5-10(8)11/h2-7H,1H3
InChIKey
QFUDSCNJHFVWIB-UHFFFAOYSA-N
Compound name
methyl 3-nitronaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

231.05316 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06044 146.2
[M+Na]+ 254.04238 153.9
[M-H]- 230.04588 151.2
[M+NH4]+ 249.08698 164.4
[M+K]+ 270.01632 148.0
[M+H-H2O]+ 214.05042 144.4
[M+HCOO]- 276.05136 170.4
[M+CH3COO]- 290.06701 184.7
[M+Na-2H]- 252.02783 154.6
[M]+ 231.05261 147.0
[M]- 231.05371 147.0
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