CID 112869

62587-74-0

Structural Information

Molecular Formula
C12H13NO8S3
SMILES
CS(=O)(=O)NC1=CC=CC2=C1C=CC(=C2OS(=O)(=O)C)S(=O)(=O)O
InChI
InChI=1S/C12H13NO8S3/c1-22(14,15)13-10-5-3-4-9-8(10)6-7-11(24(18,19)20)12(9)21-23(2,16)17/h3-7,13H,1-2H3,(H,18,19,20)
InChIKey
UDMABOCGZUFMSM-UHFFFAOYSA-N
Compound name
5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.98032 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.98760 185.4
[M+Na]+ 417.96954 192.0
[M-H]- 393.97304 186.2
[M+NH4]+ 413.01414 195.6
[M+K]+ 433.94348 185.9
[M+H-H2O]+ 377.97758 179.1
[M+HCOO]- 439.97852 189.2
[M+CH3COO]- 453.99417 211.3
[M+Na-2H]- 415.95499 194.3
[M]+ 394.97977 190.6
[M]- 394.98087 190.6
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.