CID 350243

Nsc508818

Structural Information

Molecular Formula
C16H14N2O6S2
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)NC3=C(C=C(C=C3)N)S(=O)(=O)O
InChI
InChI=1S/C16H14N2O6S2/c17-10-5-6-14(16(9-10)26(22,23)24)18-13-7-8-15(25(19,20)21)12-4-2-1-3-11(12)13/h1-9,18H,17H2,(H,19,20,21)(H,22,23,24)
InChIKey
GRAZTSVRQCKIFZ-UHFFFAOYSA-N
Compound name
4-(4-amino-2-sulfoanilino)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.02933 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.03661 183.8
[M+Na]+ 417.01855 191.1
[M-H]- 393.02205 187.5
[M+NH4]+ 412.06315 193.7
[M+K]+ 432.99249 184.6
[M+H-H2O]+ 377.02659 176.8
[M+HCOO]- 439.02753 193.3
[M+CH3COO]- 453.04318 215.0
[M+Na-2H]- 415.00400 190.9
[M]+ 394.02878 185.5
[M]- 394.02988 185.5
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.