CID 6714

82-50-8

Structural Information

Molecular Formula
C14H7NO7S
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C14H7NO7S/c16-13-8-4-2-6-10(23(20,21)22)12(8)14(17)7-3-1-5-9(11(7)13)15(18)19/h1-6H,(H,20,21,22)
InChIKey
JFORTLRWSWJGGI-UHFFFAOYSA-N
Compound name
5-nitro-9,10-dioxoanthracene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

332.99432 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.00160 164.7
[M+Na]+ 355.98354 173.1
[M-H]- 331.98704 169.3
[M+NH4]+ 351.02814 179.0
[M+K]+ 371.95748 165.2
[M+H-H2O]+ 315.99158 163.0
[M+HCOO]- 377.99252 179.7
[M+CH3COO]- 392.00817 198.1
[M+Na-2H]- 353.96899 173.9
[M]+ 332.99377 166.9
[M]- 332.99487 166.9
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