CID 25137957

1-[10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenothiazin-2-yl]propan-1-one

Structural Information

Molecular Formula
C23H29N3O2S
SMILES
CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCN4CCN(CC4)CCO
InChI
InChI=1S/C23H29N3O2S/c1-2-21(28)18-7-8-23-20(17-18)26(19-5-3-4-6-22(19)29-23)14-13-24-9-11-25(12-10-24)15-16-27/h3-8,17,27H,2,9-16H2,1H3
InChIKey
DYCNETKPCXPXNW-UHFFFAOYSA-N
Compound name
1-[10-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]phenothiazin-2-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

411.19806 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.205336 198.3
[M+Na]+ 434.187278 202.5
[M-H]- 410.190784 199.1
[M+NH4]+ 429.231883 206.1
[M+K]+ 450.161218 195.2
[M+H-H2O]+ 394.195320 187.7
[M+HCOO]- 456.196261 202.4
[M+CH3COO]- 470.211911 203.9
[M+Na-2H]- 432.172726 197.7
[M]+ 411.19751142 197.2
[M]- 411.19860858 197.2
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

patents stripe