CID 459016

4-hydroxy-5-[(4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid

Structural Information

Molecular Formula
C17H12N2O10S2
SMILES
C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H12N2O10S2/c20-15-8-13(31(27,28)29)6-10-5-12(30(24,25)26)7-14(16(10)15)18-17(21)9-1-3-11(4-2-9)19(22)23/h1-8,20H,(H,18,21)(H,24,25,26)(H,27,28,29)
InChIKey
LXBDMUVQELXOKG-UHFFFAOYSA-N
Compound name
4-hydroxy-5-[(4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

467.99335 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.00063 192.8
[M+Na]+ 490.98257 195.7
[M-H]- 466.98607 195.1
[M+NH4]+ 486.02717 197.3
[M+K]+ 506.95651 187.1
[M+H-H2O]+ 450.99061 189.4
[M+HCOO]- 512.99155 200.0
[M+CH3COO]- 527.00720 216.7
[M+Na-2H]- 488.96802 203.4
[M]+ 467.99280 193.4
[M]- 467.99390 193.4
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

patents stripe