CID 3046442

Ahr 6505

Structural Information

Molecular Formula
C27H26ClFN2OS
SMILES
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C27H26ClFN2OS/c28-21-8-11-26-24(18-21)31(23-4-1-2-5-25(23)33-26)15-3-14-30-16-12-20(13-17-30)27(32)19-6-9-22(29)10-7-19/h1-2,4-11,18,20H,3,12-17H2
InChIKey
SRUJOJFCFGQVAS-UHFFFAOYSA-N
Compound name
[1-[3-(2-chlorophenothiazin-10-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

480.14383 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.15111 212.1
[M+Na]+ 503.13305 218.0
[M-H]- 479.13655 217.2
[M+NH4]+ 498.17765 219.7
[M+K]+ 519.10699 208.4
[M+H-H2O]+ 463.14109 199.8
[M+HCOO]- 525.14203 213.2
[M+CH3COO]- 539.15768 217.7
[M+Na-2H]- 501.11850 210.2
[M]+ 480.14328 211.3
[M]- 480.14438 211.3
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

patents stripe