CID 4572328

Dtxsid90404396

Structural Information

Molecular Formula
C16H20N2O6S3
SMILES
CS(=O)(=O)SCCC(=O)NCCNC1=CC=CC2=C1C=CC=C2S(=O)(=O)O
InChI
InChI=1S/C16H20N2O6S3/c1-26(20,21)25-11-8-16(19)18-10-9-17-14-6-2-5-13-12(14)4-3-7-15(13)27(22,23)24/h2-7,17H,8-11H2,1H3,(H,18,19)(H,22,23,24)
InChIKey
VERXYQKZJGJOJJ-UHFFFAOYSA-N
Compound name
5-[2-(3-methylsulfonylsulfanylpropanoylamino)ethylamino]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.04834 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.05562 194.3
[M+Na]+ 455.03756 198.0
[M-H]- 431.04106 193.9
[M+NH4]+ 450.08216 202.9
[M+K]+ 471.01150 190.2
[M+H-H2O]+ 415.04560 187.1
[M+HCOO]- 477.04654 197.6
[M+CH3COO]- 491.06219 222.2
[M+Na-2H]- 453.02301 200.5
[M]+ 432.04779 197.7
[M]- 432.04889 197.7
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.