CID 6433324

(3-hydroxy-3-(2-thienyl)-5-hexenyl)trimethylammonium iodide

Structural Information

Molecular Formula
C13H22NOS
SMILES
C/C=C/C(CC[N+](C)(C)C)(C1=CC=CS1)O
InChI
InChI=1S/C13H22NOS/c1-5-8-13(15,9-10-14(2,3)4)12-7-6-11-16-12/h5-8,11,15H,9-10H2,1-4H3/q+1/b8-5+
InChIKey
WDTMXKWYOMSNBG-VMPITWQZSA-N
Compound name
[(E)-3-hydroxy-3-thiophen-2-ylhex-4-enyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.14221 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.14949 155.5
[M+Na]+ 263.13143 161.6
[M-H]- 239.13493 159.2
[M+NH4]+ 258.17603 175.4
[M+K]+ 279.10537 153.1
[M+H-H2O]+ 223.13947 153.0
[M+HCOO]- 285.14041 172.2
[M+CH3COO]- 299.15606 186.5
[M+Na-2H]- 261.11688 160.9
[M]+ 240.14166 156.7
[M]- 240.14276 156.7
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.