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
2
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 191.1
[M+Na]+ 434.99092 198.0
[M-H]- 410.99442 189.1
[M+NH4]+ 430.03552 200.8
[M+K]+ 450.96486 183.3
[M+H-H2O]+ 394.99896 188.5
[M+HCOO]- 456.99990 188.7
[M+CH3COO]- 471.01555 202.7
[M+Na-2H]- 432.97637 198.0
[M]+ 412.00115 192.8
[M]- 412.00225 192.8
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