CID 3073143

1-allyl-1-methyl-4-(6-hydroxybenzothioazol-2-yl)piperazinium iodide

Structural Information

Molecular Formula
C15H20N3OS
SMILES
C[N+]1(CCN(CC1)C2=NC3=C(S2)C=C(C=C3)O)CC=C
InChI
InChI=1S/C15H19N3OS/c1-3-8-18(2)9-6-17(7-10-18)15-16-13-5-4-12(19)11-14(13)20-15/h3-5,11H,1,6-10H2,2H3/p+1
InChIKey
HLIQXHWKESWWIF-UHFFFAOYSA-O
Compound name
2-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-1,3-benzothiazol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.13272 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.14000 163.4
[M+Na]+ 313.12194 172.6
[M-H]- 289.12544 166.2
[M+NH4]+ 308.16654 179.9
[M+K]+ 329.09588 161.1
[M+H-H2O]+ 273.12998 158.3
[M+HCOO]- 335.13092 174.9
[M+CH3COO]- 349.14657 189.9
[M+Na-2H]- 311.10739 167.7
[M]+ 290.13217 162.1
[M]- 290.13327 162.1
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.