CID 1626357

55425-51-9

Structural Information

Molecular Formula
C13H18NO6S4
SMILES
C1=CC=C2C(=C1)[N+](=C(S2)SCCCS(=O)(=O)O)CCCS(=O)(=O)O
InChI
InChI=1S/C13H17NO6S4/c15-23(16,17)9-3-7-14-11-5-1-2-6-12(11)22-13(14)21-8-4-10-24(18,19)20/h1-2,5-6H,3-4,7-10H2,(H-,15,16,17,18,19,20)/p+1
InChIKey
QADFRFVGUNDHAD-UHFFFAOYSA-O
Compound name
3-[2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

412.0017 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.00898 184.0
[M+Na]+ 434.99092 192.0
[M+NH4]+ 430.03552 189.4
[M+K]+ 450.96486 184.6
[M-H]- 410.99442 183.0
[M+Na-2H]- 432.97637 184.6
[M]+ 412.00115 186.6
[M]- 412.00225 186.6
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

patents stripe