CID 72752

Nsc 379441

Structural Information

Molecular Formula
C14H9NO7S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)O)O
InChI
InChI=1S/C14H9NO7S/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16/h1-4,18-19H,15H2,(H,20,21,22)
InChIKey
AMXZGMCPHWGQGT-UHFFFAOYSA-N
Compound name
4-amino-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

967
Patents

335.00998 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.01726 166.9
[M+Na]+ 357.99920 177.2
[M-H]- 334.00270 168.8
[M+NH4]+ 353.04380 180.8
[M+K]+ 373.97314 172.7
[M+H-H2O]+ 318.00724 161.7
[M+HCOO]- 380.00818 178.6
[M+CH3COO]- 394.02383 205.7
[M+Na-2H]- 355.98465 171.7
[M]+ 335.00943 169.7
[M]- 335.01053 169.8
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