CID 89091

1-hydroxy-4-(4-nitrophenoxy)-2-naphthoic acid

Structural Information

Molecular Formula
C17H11NO6
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H11NO6/c19-16-13-4-2-1-3-12(13)15(9-14(16)17(20)21)24-11-7-5-10(6-8-11)18(22)23/h1-9,19H,(H,20,21)
InChIKey
DBNQZGPCPCXGCX-UHFFFAOYSA-N
Compound name
1-hydroxy-4-(4-nitrophenoxy)naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

10
Patents

325.05862 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.065896 168.7
[M+Na]+ 348.047838 175.2
[M-H]- 324.051344 174.2
[M+NH4]+ 343.092443 180.9
[M+K]+ 364.021778 167.6
[M+H-H2O]+ 308.055880 165.1
[M+HCOO]- 370.056821 189.4
[M+CH3COO]- 384.072471 198.3
[M+Na-2H]- 346.033286 175.2
[M]+ 325.05807142 168.5
[M]- 325.05916858 168.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe