CID 21149543

Ns00061753

Structural Information

Molecular Formula
C17H13NO8S2
SMILES
C1=CC=C(C(=C1)C(=O)C2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)N
InChI
InChI=1S/C17H13NO8S2/c18-14-4-2-1-3-12(14)17(20)13-7-10(27(21,22)23)5-9-6-11(28(24,25)26)8-15(19)16(9)13/h1-8,19H,18H2,(H,21,22,23)(H,24,25,26)
InChIKey
JNRFRKCZCWQHPS-UHFFFAOYSA-N
Compound name
4-(2-aminobenzoyl)-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.00827 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.015546 189.4
[M+Na]+ 445.997488 196.2
[M-H]- 422.000994 191.8
[M+NH4]+ 441.042093 197.4
[M+K]+ 461.971428 190.8
[M+H-H2O]+ 406.005530 182.8
[M+HCOO]- 468.006471 195.6
[M+CH3COO]- 482.022121 217.0
[M+Na-2H]- 443.982936 194.4
[M]+ 423.00772142 192.3
[M]- 423.00881858 192.3
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.