CID 109836

68227-60-1

Structural Information

Molecular Formula
C14H10N2O7S
SMILES
C1=CC(=C2C(=C1N)C(=O)C3=C(C2=O)C(=C(C=C3N)S(=O)(=O)O)O)O
InChI
InChI=1S/C14H10N2O7S/c15-4-1-2-6(17)10-8(4)13(19)9-5(16)3-7(24(21,22)23)12(18)11(9)14(10)20/h1-3,17-18H,15-16H2,(H,21,22,23)
InChIKey
IWBJCTONWWCFSX-UHFFFAOYSA-N
Compound name
4,5-diamino-1,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.02087 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02815 171.0
[M+Na]+ 373.01009 181.0
[M-H]- 349.01359 172.4
[M+NH4]+ 368.05469 183.8
[M+K]+ 388.98403 176.5
[M+H-H2O]+ 333.01813 165.6
[M+HCOO]- 395.01907 182.8
[M+CH3COO]- 409.03472 212.7
[M+Na-2H]- 370.99554 174.9
[M]+ 350.02032 172.5
[M]- 350.02142 172.5
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