CID 375828

Nsc656076

Structural Information

Molecular Formula
C16H8ClNO5
SMILES
C1=CC2=C(C(=C1)O)C(=O)C(=C(C2=O)Cl)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H8ClNO5/c17-14-12(8-4-6-9(7-5-8)18(22)23)16(21)13-10(15(14)20)2-1-3-11(13)19/h1-7,19H
InChIKey
XKJOEJRULSVHRA-UHFFFAOYSA-N
Compound name
2-chloro-5-hydroxy-3-(4-nitrophenyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0091 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.01638 169.2
[M+Na]+ 351.99832 178.8
[M-H]- 328.00182 176.2
[M+NH4]+ 347.04292 183.6
[M+K]+ 367.97226 169.3
[M+H-H2O]+ 312.00636 167.2
[M+HCOO]- 374.00730 186.8
[M+CH3COO]- 388.02295 200.4
[M+Na-2H]- 349.98377 174.6
[M]+ 329.00855 170.9
[M]- 329.00965 170.9
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

No patent data available for this compound.