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]+ 326.15730 172.5
[M+Na]+ 348.13924 177.4
[M-H]- 324.14274 176.7
[M+NH4]+ 343.18384 188.4
[M+K]+ 364.11318 166.2
[M+H-H2O]+ 308.14728 168.0
[M+HCOO]- 370.14822 181.4
[M+CH3COO]- 384.16387 198.7
[M+Na-2H]- 346.12469 177.4
[M]+ 325.14947 166.5
[M]- 325.15057 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.