CID 114263

Benzothiazolium, 6-methoxy-2,5-dimethyl-3-(4-sulfobutyl)-, inner salt

Structural Information

Molecular Formula
C14H20NO4S2
SMILES
CC1=CC2=C(C=C1OC)SC(=[N+]2CCCCS(=O)(=O)O)C
InChI
InChI=1S/C14H19NO4S2/c1-10-8-12-14(9-13(10)19-3)20-11(2)15(12)6-4-5-7-21(16,17)18/h8-9H,4-7H2,1-3H3/p+1
InChIKey
UMDWGPTXURTFPZ-UHFFFAOYSA-O
Compound name
4-(6-methoxy-2,5-dimethyl-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

330.08337 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09065 172.1
[M+Na]+ 353.07259 182.5
[M-H]- 329.07609 175.0
[M+NH4]+ 348.11719 188.2
[M+K]+ 369.04653 171.8
[M+H-H2O]+ 313.08063 169.5
[M+HCOO]- 375.08157 182.8
[M+CH3COO]- 389.09722 196.4
[M+Na-2H]- 351.05804 175.7
[M]+ 330.08282 180.0
[M]- 330.08392 180.0
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.

Patent stripe

No patent data available for this compound.