CID 454187

90916-40-8

Structural Information

Molecular Formula
C10H10N2O7S2
SMILES
C1=CC(=C(C2=C1C(=CC(=C2N)S(=O)(=O)O)S(=O)(=O)O)O)N
InChI
InChI=1S/C10H10N2O7S2/c11-5-2-1-4-6(20(14,15)16)3-7(21(17,18)19)9(12)8(4)10(5)13/h1-3,13H,11-12H2,(H,14,15,16)(H,17,18,19)
InChIKey
JXCSFFDSYCDPCK-UHFFFAOYSA-N
Compound name
4,6-diamino-5-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

26
Patents

333.99295 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.00023 165.7
[M+Na]+ 356.98217 173.7
[M-H]- 332.98567 164.8
[M+NH4]+ 352.02677 177.3
[M+K]+ 372.95611 168.0
[M+H-H2O]+ 316.99021 160.3
[M+HCOO]- 378.99115 173.3
[M+CH3COO]- 393.00680 202.7
[M+Na-2H]- 354.96762 170.9
[M]+ 333.99240 166.6
[M]- 333.99350 166.6
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

No patent data available for this compound.