CID 67022

2,7-naphthalenedisulfonic acid, 4-(benzoylamino)-5-hydroxy-

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

3
References

409
Patents

423.00827 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.015546 189.2
[M+Na]+ 445.997488 195.5
[M-H]- 422.000994 191.9
[M+NH4]+ 441.042093 197.3
[M+K]+ 461.971428 190.2
[M+H-H2O]+ 406.005530 182.4
[M+HCOO]- 468.006471 196.2
[M+CH3COO]- 482.022121 215.3
[M+Na-2H]- 443.982936 195.8
[M]+ 423.00772142 192.6
[M]- 423.00881858 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

literature stripe

Patent stripe

patents stripe