CID 214528

33353-01-4

Structural Information

Molecular Formula
C12H12ClN2O3S
SMILES
CC(=O)C[N+]1(C2=C(C=CC(=C2)Cl)SC1=O)CC(=O)N
InChI
InChI=1S/C12H11ClN2O3S/c1-7(16)5-15(6-11(14)17)9-4-8(13)2-3-10(9)19-12(15)18/h2-4H,5-6H2,1H3,(H-,14,17)/p+1
InChIKey
FHHKPDQQBBEQGR-UHFFFAOYSA-O
Compound name
2-[5-chloro-2-oxo-3-(2-oxopropyl)-1,3-benzothiazol-3-ium-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.02573 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.03301 159.8
[M+Na]+ 322.01495 171.8
[M+NH4]+ 317.05955 169.4
[M+K]+ 337.98889 165.2
[M-H]- 298.01845 161.7
[M+Na-2H]- 320.00040 164.7
[M]+ 299.02518 163.0
[M]- 299.02628 163.0
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.