CID 114266

Benzothiazolium, 2-methyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt

Structural Information

Molecular Formula
C13H15F3NO3S2
SMILES
CC1=[N+](C2=C(S1)C=CC(=C2)C(F)(F)F)CCCCS(=O)(=O)O
InChI
InChI=1S/C13H14F3NO3S2/c1-9-17(6-2-3-7-22(18,19)20)11-8-10(13(14,15)16)4-5-12(11)21-9/h4-5,8H,2-3,6-7H2,1H3/p+1
InChIKey
MLRYMMXVYPVTPC-UHFFFAOYSA-O
Compound name
4-[2-methyl-5-(trifluoromethyl)-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.04456 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.05184 171.3
[M+Na]+ 377.03378 182.0
[M-H]- 353.03728 170.2
[M+NH4]+ 372.07838 186.1
[M+K]+ 393.00772 170.3
[M+H-H2O]+ 337.04182 166.4
[M+HCOO]- 399.04276 177.8
[M+CH3COO]- 413.05841 198.0
[M+Na-2H]- 375.01923 175.5
[M]+ 354.04401 173.4
[M]- 354.04511 173.4
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.