CID 3056440

N-desmethyl-methixen

Structural Information

Molecular Formula
C19H21NS
SMILES
C1CC(CNC1)CC2C3=CC=CC=C3SC4=CC=CC=C24
InChI
InChI=1S/C19H21NS/c1-3-9-18-15(7-1)17(12-14-6-5-11-20-13-14)16-8-2-4-10-19(16)21-18/h1-4,7-10,14,17,20H,5-6,11-13H2
InChIKey
ZHCRQQSQDOVNFC-UHFFFAOYSA-N
Compound name
3-(9H-thioxanthen-9-ylmethyl)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

295.13947 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14675 164.6
[M+Na]+ 318.12869 169.7
[M-H]- 294.13219 168.6
[M+NH4]+ 313.17329 180.0
[M+K]+ 334.10263 162.4
[M+H-H2O]+ 278.13673 156.3
[M+HCOO]- 340.13767 173.6
[M+CH3COO]- 354.15332 173.6
[M+Na-2H]- 316.11414 168.2
[M]+ 295.13892 159.1
[M]- 295.14002 159.1
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

patents stripe