CID 3056532

Methixen-n-oxid

Structural Information

Molecular Formula
C20H23NOS
SMILES
C[N+]1(CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24)[O-]
InChI
InChI=1S/C20H23NOS/c1-21(22)12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)23-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
InChIKey
JQJVONNZFWNQAM-UHFFFAOYSA-N
Compound name
1-methyl-1-oxido-3-(9H-thioxanthen-9-ylmethyl)piperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.15002 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.157296 172.5
[M+Na]+ 348.139238 177.4
[M-H]- 324.142744 176.7
[M+NH4]+ 343.183843 188.4
[M+K]+ 364.113178 166.2
[M+H-H2O]+ 308.147280 168.0
[M+HCOO]- 370.148221 181.4
[M+CH3COO]- 384.163871 198.7
[M+Na-2H]- 346.124686 177.4
[M]+ 325.14947142 166.5
[M]- 325.15056858 166.5
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.