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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	335.999976	167.5
[M+Na]+	357.981918	178.1
[M-H]-	333.985424	170.5
[M+NH4]+	353.026523	183.5
[M+K]+	373.955858	166.0
[M+H-H2O]+	317.989960	165.9
[M+HCOO]-	379.990901	175.8
[M+CH3COO]-	394.006551	193.4
[M+Na-2H]-	355.967366	173.6
[M]+	334.99215142	174.1
[M]-	334.99324858	174.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe