CID 104551

Benzothiazolium, 5-chloro-2-methyl-3-(3-sulfobutyl)-, inner salt

Structural Information

Molecular Formula
C12H15ClNO3S2
SMILES
CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCC(C)S(=O)(=O)O
InChI
InChI=1S/C12H14ClNO3S2/c1-8(19(15,16)17)5-6-14-9(2)18-12-4-3-10(13)7-11(12)14/h3-4,7-8H,5-6H2,1-2H3/p+1
InChIKey
GYFXFESFXMVNFI-UHFFFAOYSA-O
Compound name
4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

320.0182 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.02548 166.0
[M+Na]+ 343.00742 179.7
[M+NH4]+ 338.05202 174.7
[M+K]+ 358.98136 172.7
[M-H]- 319.01092 167.7
[M+Na-2H]- 340.99287 170.1
[M]+ 320.01765 170.0
[M]- 320.01875 170.0
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.

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No patent data available for this compound.