CID 23576

Trimethaphan

Structural Information

Molecular Formula
C22H25N2OS
SMILES
C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1
InChIKey
CHQOEHPMXSHGCL-UHFFFAOYSA-N
Compound name
3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

949
References

1936
Patents

365.16876 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.176036 191.9
[M+Na]+ 388.157978 199.1
[M-H]- 364.161484 201.5
[M+NH4]+ 383.202583 209.4
[M+K]+ 404.131918 188.1
[M+H-H2O]+ 348.166020 187.5
[M+HCOO]- 410.166961 204.4
[M+CH3COO]- 424.182611 201.5
[M+Na-2H]- 386.143426 188.0
[M]+ 365.16821142 190.7
[M]- 365.16930858 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe