CID 45865

1-naphthol, 2,4,5-trinitro-

Structural Information

Molecular Formula
C10H5N3O7
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CC(=C2O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H5N3O7/c14-10-5-2-1-3-6(11(15)16)9(5)7(12(17)18)4-8(10)13(19)20/h1-4,14H
InChIKey
LDPULBMOCMQAOT-UHFFFAOYSA-N
Compound name
2,4,5-trinitronaphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

279.01276 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.02004 157.1
[M+Na]+ 302.00198 162.1
[M-H]- 278.00548 160.5
[M+NH4]+ 297.04658 169.1
[M+K]+ 317.97592 148.3
[M+H-H2O]+ 262.01002 162.9
[M+HCOO]- 324.01096 179.9
[M+CH3COO]- 338.02661 183.6
[M+Na-2H]- 299.98743 167.8
[M]+ 279.01221 152.7
[M]- 279.01331 152.7
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