CID 213976

27447-77-4

Structural Information

Molecular Formula
C22H26ClN3S
SMILES
CN1CC2CCCC(C1)N2CCN3C4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C22H26ClN3S/c1-24-14-17-5-4-6-18(15-24)25(17)11-12-26-19-7-2-3-8-21(19)27-22-10-9-16(23)13-20(22)26/h2-3,7-10,13,17-18H,4-6,11-12,14-15H2,1H3
InChIKey
DUMPOMFAPCUCIX-UHFFFAOYSA-N
Compound name
2-chloro-10-[2-(3-methyl-3,9-diazabicyclo[3.3.1]nonan-9-yl)ethyl]phenothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1536 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16088 191.4
[M+Na]+ 422.14282 197.8
[M-H]- 398.14632 192.7
[M+NH4]+ 417.18742 203.1
[M+K]+ 438.11676 189.5
[M+H-H2O]+ 382.15086 180.8
[M+HCOO]- 444.15180 190.0
[M+CH3COO]- 458.16745 197.8
[M+Na-2H]- 420.12827 192.9
[M]+ 399.15305 190.4
[M]- 399.15415 190.4
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.