CID 1626617

Einecs 265-918-8

Structural Information

Molecular Formula
C17H24NO5S2
SMILES
CC/C(=C/C1=[N+](C2=C(S1)C=CC(=C2)OC)CCCS(=O)(=O)O)/OCC
InChI
InChI=1S/C17H23NO5S2/c1-4-13(23-5-2)12-17-18(9-6-10-25(19,20)21)15-11-14(22-3)7-8-16(15)24-17/h7-8,11-12H,4-6,9-10H2,1-3H3/p+1/b13-12-
InChIKey
OCOQIXABQGDZEQ-SEYXRHQNSA-O
Compound name
3-[2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1096 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11688 188.6
[M+Na]+ 409.09882 196.4
[M-H]- 385.10232 190.6
[M+NH4]+ 404.14342 201.8
[M+K]+ 425.07276 185.6
[M+H-H2O]+ 369.10686 185.3
[M+HCOO]- 431.10780 197.7
[M+CH3COO]- 445.12345 205.1
[M+Na-2H]- 407.08427 191.0
[M]+ 386.10905 197.0
[M]- 386.11015 197.0
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.