CID 94123

58596-06-8

Structural Information

Molecular Formula
C13H15NO10S4
SMILES
CS(=O)(=O)N(C1=CC=CC2=C1C=CC(=C2OS(=O)(=O)C)S(=O)(=O)O)S(=O)(=O)C
InChI
InChI=1S/C13H15NO10S4/c1-25(15,16)14(26(2,17)18)11-6-4-5-10-9(11)7-8-12(28(21,22)23)13(10)24-27(3,19)20/h4-8H,1-3H3,(H,21,22,23)
InChIKey
XXAMKLAINZGTGI-UHFFFAOYSA-N
Compound name
5-[bis(methylsulfonyl)amino]-1-methylsulfonyloxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

472.9579 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.96518 207.5
[M+Na]+ 495.94712 211.1
[M-H]- 471.95062 206.8
[M+NH4]+ 490.99172 213.4
[M+K]+ 511.92106 204.6
[M+H-H2O]+ 455.95516 200.4
[M+HCOO]- 517.95610 204.9
[M+CH3COO]- 531.97175 225.0
[M+Na-2H]- 493.93257 219.3
[M]+ 472.95735 211.8
[M]- 472.95845 211.8
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

patents stripe