CID 3085783

72269-50-2

Structural Information

Molecular Formula
C17H13NO8S2
SMILES
C1=CC=C(C=C1)C(=O)NC2=C(C=C3C(=C2)C=CC(=C3O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H13NO8S2/c19-16-12-9-15(28(24,25)26)13(18-17(20)10-4-2-1-3-5-10)8-11(12)6-7-14(16)27(21,22)23/h1-9,19H,(H,18,20)(H,21,22,23)(H,24,25,26)
InChIKey
TXEUMFVSAXSCBO-UHFFFAOYSA-N
Compound name
6-benzamido-1-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.00827 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.01555 189.2
[M+Na]+ 445.99749 195.5
[M-H]- 422.00099 191.9
[M+NH4]+ 441.04209 197.3
[M+K]+ 461.97143 190.2
[M+H-H2O]+ 406.00553 182.4
[M+HCOO]- 468.00647 196.2
[M+CH3COO]- 482.02212 215.3
[M+Na-2H]- 443.98294 195.8
[M]+ 423.00772 192.6
[M]- 423.00882 192.6
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.