CID 91355

25251-42-7

Structural Information

Molecular Formula
C16H13NO7S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O
InChI
InChI=1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
InChIKey
LSDXXYNYKPLONE-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

395.01334 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.02062 183.3
[M+Na]+ 418.00256 190.8
[M-H]- 394.00606 186.4
[M+NH4]+ 413.04716 193.1
[M+K]+ 433.97650 184.7
[M+H-H2O]+ 378.01060 176.8
[M+HCOO]- 440.01154 191.4
[M+CH3COO]- 454.02719 210.4
[M+Na-2H]- 415.98801 190.6
[M]+ 395.01279 186.4
[M]- 395.01389 186.4
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