CID 81588

3,6-dihydroxy-2,7-naphthalenedisulfonic acid

Structural Information

Molecular Formula
C10H8O8S2
SMILES
C1=C2C=C(C(=CC2=CC(=C1O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C10H8O8S2/c11-7-1-5-2-8(12)10(20(16,17)18)4-6(5)3-9(7)19(13,14)15/h1-4,11-12H,(H,13,14,15)(H,16,17,18)
InChIKey
AKYPSKXBHUGOHU-UHFFFAOYSA-N
Compound name
3,6-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

396
Patents

319.96606 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.97334 161.9
[M+Na]+ 342.95528 170.5
[M-H]- 318.95878 161.0
[M+NH4]+ 337.99988 174.6
[M+K]+ 358.92922 165.5
[M+H-H2O]+ 302.96332 157.4
[M+HCOO]- 364.96426 168.1
[M+CH3COO]- 378.97991 191.4
[M+Na-2H]- 340.94073 168.1
[M]+ 319.96551 165.8
[M]- 319.96661 165.8
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