CID 3010322

3-benzamido-4,5-dihydroxy-naphthalene-2,7-disulfonic acid

Structural Information

Molecular Formula
C17H13NO9S2
SMILES
C1=CC=C(C=C1)C(=O)NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C17H13NO9S2/c19-12-8-11(28(22,23)24)6-10-7-13(29(25,26)27)15(16(20)14(10)12)18-17(21)9-4-2-1-3-5-9/h1-8,19-20H,(H,18,21)(H,22,23,24)(H,25,26,27)
InChIKey
XEIKNVNFMBHZKY-UHFFFAOYSA-N
Compound name
3-benzamido-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.00317 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.01045 190.9
[M+Na]+ 461.99239 196.7
[M-H]- 437.99589 192.4
[M+NH4]+ 457.03699 197.7
[M+K]+ 477.96633 191.8
[M+H-H2O]+ 422.00043 184.3
[M+HCOO]- 484.00137 196.4
[M+CH3COO]- 498.01702 217.4
[M+Na-2H]- 459.97784 197.2
[M]+ 439.00262 194.3
[M]- 439.00372 194.3
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.