CID 3088834

119558-21-3

Structural Information

Molecular Formula
C17H29NO2S
SMILES
C[N+](C)(C)C[C@H]1C[S+](CC[C@@]1(C2=CC(=CC=C2)OC)O)C
InChI
InChI=1S/C17H29NO2S/c1-18(2,3)12-15-13-21(5)10-9-17(15,19)14-7-6-8-16(11-14)20-4/h6-8,11,15,19H,9-10,12-13H2,1-5H3/q+2/t15-,17-,21?/m0/s1
InChIKey
ZBGMOQPXRRLADD-PHIGLHEMSA-N
Compound name
[(3R,4R)-4-hydroxy-4-(3-methoxyphenyl)-1-methylthian-1-ium-3-yl]methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.1919 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19918 167.3
[M+Na]+ 334.18112 182.0
[M+NH4]+ 329.22572 179.5
[M+K]+ 350.15506 173.1
[M-H]- 310.18462 175.1
[M+Na-2H]- 332.16657 177.2
[M]+ 311.19135 173.1
[M]- 311.19245 173.1
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.