CID 20566024

4-amino-5-(benzenesulfonyloxy)naphthalene-1,7-disulfonic acid

Structural Information

Molecular Formula
C16H13NO9S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC2=CC(=CC3=C(C=CC(=C23)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H13NO9S3/c17-13-6-7-15(28(21,22)23)12-8-11(27(18,19)20)9-14(16(12)13)26-29(24,25)10-4-2-1-3-5-10/h1-9H,17H2,(H,18,19,20)(H,21,22,23)
InChIKey
MIMAWHGPNFLBIA-UHFFFAOYSA-N
Compound name
4-amino-5-(benzenesulfonyloxy)naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

458.97525 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.982526 199.7
[M+Na]+ 481.964468 205.6
[M-H]- 457.967974 201.5
[M+NH4]+ 477.009073 206.1
[M+K]+ 497.938408 199.0
[M+H-H2O]+ 441.972510 192.8
[M+HCOO]- 503.973451 202.1
[M+CH3COO]- 517.989101 220.5
[M+Na-2H]- 479.949916 209.2
[M]+ 458.97470142 203.1
[M]- 458.97579858 203.1
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