CID 103329

Phenyl 1-hydroxy-4-nitro-2-naphthoate

Structural Information

Molecular Formula
C17H11NO5
SMILES
C1=CC=C(C=C1)OC(=O)C2=C(C3=CC=CC=C3C(=C2)[N+](=O)[O-])O
InChI
InChI=1S/C17H11NO5/c19-16-13-9-5-4-8-12(13)15(18(21)22)10-14(16)17(20)23-11-6-2-1-3-7-11/h1-10,19H
InChIKey
DMPUGHYNLCGVPX-UHFFFAOYSA-N
Compound name
phenyl 1-hydroxy-4-nitronaphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

309.06372 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.070996 166.6
[M+Na]+ 332.052938 173.0
[M-H]- 308.056444 173.2
[M+NH4]+ 327.097543 180.1
[M+K]+ 348.026878 165.4
[M+H-H2O]+ 292.060980 162.8
[M+HCOO]- 354.061921 188.7
[M+CH3COO]- 368.077571 196.6
[M+Na-2H]- 330.038386 173.8
[M]+ 309.06317142 166.3
[M]- 309.06426858 166.3
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