CID 118753627

Chembl3544900

Structural Information

Molecular Formula
C21H26N2O2S2
SMILES
CN1CCCCC1CCN2C3=CC=CC=C3S(=O)(=O)C4=C2C=C(C=C4)SC
InChI
InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)27(24,25)21-11-10-17(26-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
InChIKey
YVKXVUABTJSMKC-UHFFFAOYSA-N
Compound name
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1436 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15088 188.9
[M+Na]+ 425.13282 196.8
[M-H]- 401.13632 192.7
[M+NH4]+ 420.17742 202.0
[M+K]+ 441.10676 189.4
[M+H-H2O]+ 385.14086 180.3
[M+HCOO]- 447.14180 192.7
[M+CH3COO]- 461.15745 196.9
[M+Na-2H]- 423.11827 190.7
[M]+ 402.14305 190.5
[M]- 402.14415 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.