CID 3010335

8-(benzenesulfonamido)naphthalene-1,3,6-trisulfonic acid

Structural Information

Molecular Formula
C16H13NO11S4
SMILES
C1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H13NO11S4/c18-29(19,11-4-2-1-3-5-11)17-14-8-12(30(20,21)22)6-10-7-13(31(23,24)25)9-15(16(10)14)32(26,27)28/h1-9,17H,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKey
YJDYNRCIZBLPIF-UHFFFAOYSA-N
Compound name
8-(benzenesulfonamido)naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

522.93713 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.94441 215.5
[M+Na]+ 545.92635 218.3
[M-H]- 521.92985 213.6
[M+NH4]+ 540.97095 217.3
[M+K]+ 561.90029 210.0
[M+H-H2O]+ 505.93439 208.5
[M+HCOO]- 567.93533 211.0
[M+CH3COO]- 581.95098 227.5
[M+Na-2H]- 543.91180 230.0
[M]+ 522.93658 216.0
[M]- 522.93768 216.0
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.