CID 454184

2,7-naphthalenedisulfonic acid, 3-amino-4,5-dihydroxy-

Structural Information

Molecular Formula
C10H9NO8S2
SMILES
C1=C2C=C(C(=C(C2=C(C=C1S(=O)(=O)O)O)O)N)S(=O)(=O)O
InChI
InChI=1S/C10H9NO8S2/c11-9-7(21(17,18)19)2-4-1-5(20(14,15)16)3-6(12)8(4)10(9)13/h1-3,12-13H,11H2,(H,14,15,16)(H,17,18,19)
InChIKey
ILUKGKLNMUWRMI-UHFFFAOYSA-N
Compound name
3-amino-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

9
Patents

334.97696 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.98424 165.0
[M+Na]+ 357.96618 173.1
[M-H]- 333.96968 163.4
[M+NH4]+ 353.01078 176.4
[M+K]+ 373.94012 167.7
[M+H-H2O]+ 317.97422 160.1
[M+HCOO]- 379.97516 171.1
[M+CH3COO]- 393.99081 198.0
[M+Na-2H]- 355.95163 170.4
[M]+ 334.97641 167.4
[M]- 334.97751 167.4
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