CID 135967809

Dtxsid201369691

Structural Information

Molecular Formula
C11H12ClN2O4S2
SMILES
C1=CC2=C(C=C1Cl)[N+](=C(S2)C=NO)CCCS(=O)(=O)O
InChI
InChI=1S/C11H11ClN2O4S2/c12-8-2-3-10-9(6-8)14(11(19-10)7-13-15)4-1-5-20(16,17)18/h2-3,6-7H,1,4-5H2,(H,16,17,18)/p+1
InChIKey
FKFIPADHPFYLCW-UHFFFAOYSA-O
Compound name
3-[5-chloro-2-(hydroxyiminomethyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

334.9927 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.99998 167.5
[M+Na]+ 357.98192 178.1
[M-H]- 333.98542 170.5
[M+NH4]+ 353.02652 183.5
[M+K]+ 373.95586 166.0
[M+H-H2O]+ 317.98996 165.9
[M+HCOO]- 379.99090 175.8
[M+CH3COO]- 394.00655 193.4
[M+Na-2H]- 355.96737 173.6
[M]+ 334.99215 174.1
[M]- 334.99325 174.1
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.