CID 8510

1-chloro-5-nitroanthraquinone

Structural Information

Molecular Formula
C14H6ClNO4
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)Cl
InChI
InChI=1S/C14H6ClNO4/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16(19)20)12(8)14(7)18/h1-6H
InChIKey
VOZLLWQPJJSWPR-UHFFFAOYSA-N
Compound name
1-chloro-5-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

532
Patents

286.99854 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.00582 157.2
[M+Na]+ 309.98776 167.5
[M-H]- 285.99126 163.1
[M+NH4]+ 305.03236 175.1
[M+K]+ 325.96170 158.4
[M+H-H2O]+ 269.99580 156.1
[M+HCOO]- 331.99674 175.2
[M+CH3COO]- 346.01239 195.3
[M+Na-2H]- 307.97321 165.2
[M]+ 286.99799 159.4
[M]- 286.99909 159.4
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