CID 202405

Ketone, 1-(3-(2-chlorophenothiazin-10-yl)propyl)-4-phenyl-4-piperidyl methyl-, hydrochloride,hydrate (1:1:2)

Structural Information

Molecular Formula
C28H29ClN2OS
SMILES
CC(=O)C1(CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)C5=CC=CC=C5
InChI
InChI=1S/C28H29ClN2OS/c1-21(32)28(22-8-3-2-4-9-22)14-18-30(19-15-28)16-7-17-31-24-10-5-6-11-26(24)33-27-13-12-23(29)20-25(27)31/h2-6,8-13,20H,7,14-19H2,1H3
InChIKey
YJHJIMJZYYZNMI-UHFFFAOYSA-N
Compound name
1-[1-[3-(2-chlorophenothiazin-10-yl)propyl]-4-phenylpiperidin-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.1689 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.17618 213.3
[M+Na]+ 499.15812 218.8
[M-H]- 475.16162 219.4
[M+NH4]+ 494.20272 222.7
[M+K]+ 515.13206 209.9
[M+H-H2O]+ 459.16616 201.3
[M+HCOO]- 521.16710 215.2
[M+CH3COO]- 535.18275 219.1
[M+Na-2H]- 497.14357 213.2
[M]+ 476.16835 213.4
[M]- 476.16945 213.4
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.