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

51
Patents

231.05316 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.060436 146.2
[M+Na]+ 254.042378 153.9
[M-H]- 230.045884 151.2
[M+NH4]+ 249.086983 164.4
[M+K]+ 270.016318 148.0
[M+H-H2O]+ 214.050420 144.4
[M+HCOO]- 276.051361 170.4
[M+CH3COO]- 290.067011 184.7
[M+Na-2H]- 252.027826 154.6
[M]+ 231.05261142 147.0
[M]- 231.05370858 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