CID 3087760

116197-05-8

Structural Information

Molecular Formula
C19H23OS
SMILES
C[S+]1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H23OS/c1-21-14-12-18(13-15-21)20-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3/q+1
InChIKey
WFYAACXZPZYDJY-UHFFFAOYSA-N
Compound name
4-benzhydryloxy-1-methylthian-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.14697 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15425 172.3
[M+Na]+ 322.13619 175.5
[M-H]- 298.13969 180.8
[M+NH4]+ 317.18079 186.7
[M+K]+ 338.11013 165.4
[M+H-H2O]+ 282.14423 166.3
[M+HCOO]- 344.14517 185.9
[M+CH3COO]- 358.16082 195.2
[M+Na-2H]- 320.12164 174.4
[M]+ 299.14642 168.2
[M]- 299.14752 168.2
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.