CID 113903

63816-01-3

Structural Information

Molecular Formula
C16H22NOS2
SMILES
CCC(=CC1=[N+](C2=C(S1)C=C(C(=C2)C)OC)CC)SC
InChI
InChI=1S/C16H22NOS2/c1-6-12(19-5)9-16-17(7-2)13-8-11(3)14(18-4)10-15(13)20-16/h8-10H,6-7H2,1-5H3/q+1
InChIKey
PMHQUBYDRFRSQS-UHFFFAOYSA-N
Compound name
3-ethyl-6-methoxy-5-methyl-2-(2-methylsulfanylbut-1-enyl)-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1143 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12158 167.4
[M+Na]+ 331.10352 177.8
[M-H]- 307.10702 171.6
[M+NH4]+ 326.14812 185.5
[M+K]+ 347.07746 166.6
[M+H-H2O]+ 291.11156 164.3
[M+HCOO]- 353.11250 178.7
[M+CH3COO]- 367.12815 199.5
[M+Na-2H]- 329.08897 167.4
[M]+ 308.11375 174.4
[M]- 308.11485 174.4
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.