CID 67243

2-naphthalenesulfonic acid, 4-hydroxy-7-((4-nitrobenzoyl)amino)-

Structural Information

Molecular Formula
C17H12N2O7S
SMILES
C1=CC(=CC=C1C(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O7S/c20-16-9-14(27(24,25)26)8-11-7-12(3-6-15(11)16)18-17(21)10-1-4-13(5-2-10)19(22)23/h1-9,20H,(H,18,21)(H,24,25,26)
InChIKey
YKEZWGMBLVPRBW-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[(4-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

388.03653 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04381 179.6
[M+Na]+ 411.02575 184.7
[M-H]- 387.02925 184.6
[M+NH4]+ 406.07035 189.0
[M+K]+ 426.99969 176.4
[M+H-H2O]+ 371.03379 176.2
[M+HCOO]- 433.03473 194.9
[M+CH3COO]- 447.05038 207.4
[M+Na-2H]- 409.01120 187.5
[M]+ 388.03598 179.7
[M]- 388.03708 179.7
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