CID 113081

Benzothiazolium, 2-(methylthio)-3-(3-sulfopropyl)-, inner salt

Structural Information

Molecular Formula
C11H14NO3S3
SMILES
CSC1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)O
InChI
InChI=1S/C11H13NO3S3/c1-16-11-12(7-4-8-18(13,14)15)9-5-2-3-6-10(9)17-11/h2-3,5-6H,4,7-8H2,1H3/p+1
InChIKey
RREMLVIQMMQLLV-UHFFFAOYSA-O
Compound name
3-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

11
Patents

304.01358 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.02086 162.0
[M+Na]+ 327.00280 172.4
[M-H]- 303.00630 163.9
[M+NH4]+ 322.04740 178.4
[M+K]+ 342.97674 160.1
[M+H-H2O]+ 287.01084 159.8
[M+HCOO]- 349.01178 168.0
[M+CH3COO]- 363.02743 189.0
[M+Na-2H]- 324.98825 166.8
[M]+ 304.01303 165.9
[M]- 304.01413 165.9
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