CID 71300688

104269-03-6

Structural Information

Molecular Formula
C29H38N2S
SMILES
C1CCC2CC3(CCCN(C3)CCCN4C5=CC=CC=C5SC6=CC=CC=C64)CCC2C1
InChI
InChI=1S/C29H38N2S/c1-2-10-24-21-29(17-15-23(24)9-1)16-7-18-30(22-29)19-8-20-31-25-11-3-5-13-27(25)32-28-14-6-4-12-26(28)31/h3-6,11-14,23-24H,1-2,7-10,15-22H2
InChIKey
XKWQSCHBEHJVSA-UHFFFAOYSA-N
Compound name
10-(3-spiro[2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene-7,3'-piperidine]-1'-ylpropyl)phenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.27557 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.28285 205.7
[M+Na]+ 469.26479 206.3
[M-H]- 445.26829 209.2
[M+NH4]+ 464.30939 216.1
[M+K]+ 485.23873 197.7
[M+H-H2O]+ 429.27283 191.7
[M+HCOO]- 491.27377 205.0
[M+CH3COO]- 505.28942 209.2
[M+Na-2H]- 467.25024 205.3
[M]+ 446.27502 195.5
[M]- 446.27612 195.5
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.