CID 3064544

104960-17-0

Structural Information

Molecular Formula
C23H26N2OS
SMILES
C1CCN2CCC[C@H](C2C1)CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53
InChI
InChI=1S/C23H26N2OS/c26-23(16-17-8-7-15-24-14-6-5-9-18(17)24)25-19-10-1-3-12-21(19)27-22-13-4-2-11-20(22)25/h1-4,10-13,17-18H,5-9,14-16H2/t17-,18?/m0/s1
InChIKey
VBFVMVZMRAKGBX-ZENAZSQFSA-N
Compound name
2-[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-1-phenothiazin-10-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.17657 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18385 186.2
[M+Na]+ 401.16579 189.3
[M-H]- 377.16929 189.6
[M+NH4]+ 396.21039 197.7
[M+K]+ 417.13973 182.4
[M+H-H2O]+ 361.17383 175.4
[M+HCOO]- 423.17477 189.9
[M+CH3COO]- 437.19042 192.5
[M+Na-2H]- 399.15124 187.5
[M]+ 378.17602 180.3
[M]- 378.17712 180.3
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.