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 169.7
[M+Na]+ 334.18112 174.2
[M-H]- 310.18462 176.1
[M+NH4]+ 329.22572 186.2
[M+K]+ 350.15506 160.4
[M+H-H2O]+ 294.18916 168.7
[M+HCOO]- 356.19010 182.5
[M+CH3COO]- 370.20575 195.2
[M+Na-2H]- 332.16657 176.3
[M]+ 311.19135 167.6
[M]- 311.19245 167.6
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.