CID 19371261

Dtxsid001369421

Structural Information

Molecular Formula
C11H13N2O3S2
SMILES
CS(=O)(=O)NC(=O)CC[N+]1=CSC2=CC=CC=C21
InChI
InChI=1S/C11H12N2O3S2/c1-18(15,16)12-11(14)6-7-13-8-17-10-5-3-2-4-9(10)13/h2-5,8H,6-7H2,1H3/p+1
InChIKey
NEYFFXRLPOXFGI-UHFFFAOYSA-O
Compound name
3-(1,3-benzothiazol-3-ium-3-yl)-N-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

54
Patents

285.03677 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.04405 159.5
[M+Na]+ 308.02599 168.9
[M-H]- 284.02949 163.4
[M+NH4]+ 303.07059 176.9
[M+K]+ 323.99993 158.8
[M+H-H2O]+ 268.03403 156.4
[M+HCOO]- 330.03497 172.7
[M+CH3COO]- 344.05062 188.5
[M+Na-2H]- 306.01144 166.0
[M]+ 285.03622 163.5
[M]- 285.03732 163.5
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.