CID 103597

52123-15-6

Structural Information

Molecular Formula
C16H22NO4S2
SMILES
CCOC(=CC1=[N+](C2=CC=CC=C2S1)CCC(C)S(=O)(=O)O)C
InChI
InChI=1S/C16H21NO4S2/c1-4-21-12(2)11-16-17(10-9-13(3)23(18,19)20)14-7-5-6-8-15(14)22-16/h5-8,11,13H,4,9-10H2,1-3H3/p+1
InChIKey
UFJCXYKTYMDASD-UHFFFAOYSA-O
Compound name
4-[2-(2-ethoxyprop-1-enyl)-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

356.09903 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10631 181.0
[M+Na]+ 379.08825 188.6
[M-H]- 355.09175 183.1
[M+NH4]+ 374.13285 195.3
[M+K]+ 395.06219 178.0
[M+H-H2O]+ 339.09629 178.0
[M+HCOO]- 401.09723 189.3
[M+CH3COO]- 415.11288 199.7
[M+Na-2H]- 377.07370 183.1
[M]+ 356.09848 186.9
[M]- 356.09958 186.9
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.