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

0
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 165.2
[M+Na]+ 343.00742 176.1
[M-H]- 319.01092 168.4
[M+NH4]+ 338.05202 182.3
[M+K]+ 358.98136 164.7
[M+H-H2O]+ 303.01546 164.1
[M+HCOO]- 365.01640 170.9
[M+CH3COO]- 379.03205 191.8
[M+Na-2H]- 340.99287 168.6
[M]+ 320.01765 171.9
[M]- 320.01875 171.9
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

No patent data available for this compound.