CID 3074315

156213-26-2

Structural Information

Molecular Formula
C25H28N2O2S
SMILES
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)C[C@@H]4CCCN5[C@@H]4CCCC5
InChI
InChI=1S/C25H28N2O2S/c1-17(28)18-11-12-24-22(15-18)27(21-9-2-3-10-23(21)30-24)25(29)16-19-7-6-14-26-13-5-4-8-20(19)26/h2-3,9-12,15,19-20H,4-8,13-14,16H2,1H3/t19-,20+/m0/s1
InChIKey
GHGWVUOGBBUVSC-VQTJNVASSA-N
Compound name
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-(2-acetylphenothiazin-10-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.18716 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.19444 197.6
[M+Na]+ 443.17638 200.2
[M-H]- 419.17988 201.0
[M+NH4]+ 438.22098 207.3
[M+K]+ 459.15032 193.7
[M+H-H2O]+ 403.18442 187.0
[M+HCOO]- 465.18536 199.8
[M+CH3COO]- 479.20101 203.1
[M+Na-2H]- 441.16183 196.7
[M]+ 420.18661 192.9
[M]- 420.18771 192.9
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.