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

literature stripe

Patent stripe

patents stripe