CID 3010333

4-(benzenesulfonamido)naphthalene-1,5-disulfonic acid

Structural Information

Molecular Formula
C16H13NO8S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C16H13NO8S3/c18-26(19,11-5-2-1-3-6-11)17-13-9-10-14(27(20,21)22)12-7-4-8-15(16(12)13)28(23,24)25/h1-10,17H,(H,20,21,22)(H,23,24,25)
InChIKey
KHRWXEKTDACRAF-UHFFFAOYSA-N
Compound name
4-(benzenesulfonamido)naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.98032 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.98760 197.1
[M+Na]+ 465.96954 203.2
[M-H]- 441.97304 199.4
[M+NH4]+ 461.01414 204.5
[M+K]+ 481.94348 196.0
[M+H-H2O]+ 425.97758 190.3
[M+HCOO]- 487.97852 200.2
[M+CH3COO]- 501.99417 217.2
[M+Na-2H]- 463.95499 207.3
[M]+ 442.97977 199.8
[M]- 442.98087 199.8
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.