CID 9653

357-76-6

Structural Information

Molecular Formula
C16H22NOS
SMILES
C[N+](C)(C)CCC(C1=CC=CC=C1)(C2=CC=CS2)O
InChI
InChI=1S/C16H22NOS/c1-17(2,3)12-11-16(18,15-10-7-13-19-15)14-8-5-4-6-9-14/h4-10,13,18H,11-12H2,1-3H3/q+1
InChIKey
AENQBVNYZBBBFF-UHFFFAOYSA-N
Compound name
(3-hydroxy-3-phenyl-3-thiophen-2-ylpropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.1422 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14948 163.9
[M+Na]+ 299.13142 169.7
[M-H]- 275.13492 170.7
[M+NH4]+ 294.17602 181.9
[M+K]+ 315.10536 160.4
[M+H-H2O]+ 259.13946 160.2
[M+HCOO]- 321.14040 181.0
[M+CH3COO]- 335.15605 192.8
[M+Na-2H]- 297.11687 170.2
[M]+ 276.14165 164.6
[M]- 276.14275 164.6
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.